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ANALYTICONDISCOVERY-ZINC03839400
MMsINC code: MMs00026561
Type:
Neutral
Formula:
C
2
2
H
3
1
N
5
O
4
SMILES:
O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)CC(C)(C)
C
InChI:
InChI=1/C22H31N5O4/c1-22(2,3)11-17(28)26-9-7-14-18(26)21(31)27-12-13(10-16(27)20(30)24-14)23-19(29)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,29)(H,24,30)/t13-,14-,16+,18-/m0/s1
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Potential Energy
Epot(MMFF94)=175.534 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 429.521 g/mol
logS: -2.93174
SlogP: 0.6191
Reactive groups: 0
Topological Properties
Globularity: 0.0504822
Sterimol/B1: 2.52048
Sterimol/B2: 3.27858
Sterimol/B3: 3.99897
Sterimol/B4: 9.52849
Sterimol/L: 18.9204
Surface and Volume Properties
Accessible surface: 706.125
Positive charged surface: 513.29
Negative charged surface: 192.835
Volume: 408.625
Hydrophobic surface: 518.924
Hydrophilic surface: 187.201
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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.