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SIAL-ZINC04556706
MMsINC code: MMs03922743
Type:
Neutral
Formula:
C
1
9
H
3
6
N
8
O
4
SMILES:
O=C(NCC(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N
InChI:
InChI=1/C19H36N8O4/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24)/t12-,13+,14-/m1/s1
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Potential Energy
Epot(MMFF94)=75.6085 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 440.549 g/mol
logS: -2.80806
SlogP: -2.29963
Reactive groups: 0
Topological Properties
Globularity: 0.124683
Sterimol/B1: 2.77089
Sterimol/B2: 2.92612
Sterimol/B3: 5.39389
Sterimol/B4: 12.2599
Sterimol/L: 19.274
Surface and Volume Properties
Accessible surface: 777.059
Positive charged surface: 585.711
Negative charged surface: 191.348
Volume: 423.875
Hydrophobic surface: 361.838
Hydrophilic surface: 415.221
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03922744
SIAL-ZINC04556706