MMsINC Database Search


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MMsINC code: MMs02329257

Type: Tautomer
Formula: C₂₀H₁₉N₃O₂

SMILES:

OC=1N(N(C(=O)C=1CCCCC#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O2/c21-15-9-3-8-14-18-19(24)22(16-10-4-1-5-11-16)23(20(18)25)17-12-6-2-7-13-17/h1-2,4-7,10-13,24H,3,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3886 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.3302	SlogP: 4.30838	Reactive groups: 0

Topological Properties
Globularity: 0.0761022	Sterimol/B1: 2.68528	Sterimol/B2: 3.28538	Sterimol/B3: 3.73211
Sterimol/B4: 8.98523	Sterimol/L: 16.9569

Surface and Volume Properties
Accessible surface: 603.269	Positive charged surface: 362.391	Negative charged surface: 240.878	Volume: 328.5
Hydrophobic surface: 461.628	Hydrophilic surface: 141.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02329256
NCID-ZINC01699054