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CHEMDIV-ZINC06936232
MMsINC code: MMs01064731
Type:
Neutral
Formula:
C
2
4
H
3
0
N
6
O
SMILES:
O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:
InChI=1/C24H30N6O/c1-2-17-8-6-10-19(14-17)27-24(31)18-9-7-12-29(15-18)22-21-23(26-16-25-22)30-13-5-3-4-11-20(30)28-21/h6,8,10,14,16,18H,2-5,7,9,11-13,15H2,1H3,(H,27,31)/t18-/m1/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=132.778 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 418.545 g/mol
logS: -5.52005
SlogP: 4.23654
Reactive groups: 0
Topological Properties
Globularity: 0.0174719
Sterimol/B1: 2.59721
Sterimol/B2: 3.43858
Sterimol/B3: 3.81084
Sterimol/B4: 6.65009
Sterimol/L: 22.459
Surface and Volume Properties
Accessible surface: 720.853
Positive charged surface: 553.103
Negative charged surface: 167.75
Volume: 413.375
Hydrophobic surface: 587.494
Hydrophilic surface: 133.359
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.