MMsINC Database Search


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MMsINC code: MMs00327020

Type: Tautomer
Formula: C₁₈H₂₃N₇

SMILES:

n1cnc2n(nnc2c1N1CCN(CC1)CCC)Cc1ccccc1

InChI:

InChI=1/C18H23N7/c1-2-8-23-9-11-24(12-10-23)17-16-18(20-14-19-17)25(22-21-16)13-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.01 kcal/mol

Physical Properties
Molecular Weight: 337.431 g/mol	logS: -3.30031	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.0526093	Sterimol/B1: 2.99439	Sterimol/B2: 3.85416	Sterimol/B3: 3.95441
Sterimol/B4: 6.35998	Sterimol/L: 18.8038

Surface and Volume Properties
Accessible surface: 613.872	Positive charged surface: 455.101	Negative charged surface: 158.771	Volume: 334.75
Hydrophobic surface: 472.593	Hydrophilic surface: 141.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs00327019
ASINEX-ZINC04355771