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CHEMDIV-ZINC04289953
MMsINC code: MMs00933183
Type:
Neutral
Formula:
C
2
5
H
3
5
NO
SMILES:
OC1(CCCC)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:
InChI=1/C25H35NO/c1-4-6-18-25(27)19(3)23(20-14-9-7-10-15-20)26-24(22(25)13-5-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-24,26-27H,4-6,13,18H2,1-3H3/t19-,22-,23+,24+,25-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=122.85 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 365.561 g/mol
logS: -6.23652
SlogP: 6.2369
Reactive groups: 0
Topological Properties
Globularity: 0.208189
Sterimol/B1: 2.59046
Sterimol/B2: 4.13639
Sterimol/B3: 4.61232
Sterimol/B4: 10.6188
Sterimol/L: 15.4943
Surface and Volume Properties
Accessible surface: 635.668
Positive charged surface: 419.987
Negative charged surface: 215.682
Volume: 398.75
Hydrophobic surface: 547.134
Hydrophilic surface: 88.534
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs00933184
CHEMDIV-ZINC04289953