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MMsINC code: MMs01192645

Type: Ionized
Formula: C₁₇H₂₃N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(C)C)CCNC(=O)NCCC

InChI:

InChI=1/C17H24N4O3/c1-4-8-18-17(24)19-9-7-15-20-13-10-12(16(22)23)5-6-14(13)21(15)11(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H2,18,19,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.62668 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.99248	SlogP: 1.32787	Reactive groups: 1

Topological Properties
Globularity: 0.035617	Sterimol/B1: 3.51405	Sterimol/B2: 3.66759	Sterimol/B3: 4.39449
Sterimol/B4: 4.90612	Sterimol/L: 20.2182

Surface and Volume Properties
Accessible surface: 616.742	Positive charged surface: 404.268	Negative charged surface: 212.473	Volume: 327.5
Hydrophobic surface: 382.476	Hydrophilic surface: 234.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs01192644
COMGENEX-ZINC06721988