MMsINC Database Search


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MMsINC code: MMs00118297

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C21H19N3O/c1-15-11-12-24-19(13-15)23-20(17-7-9-18(25)10-8-17)21(24)22-14-16-5-3-2-4-6-16/h2-13,22,25H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.984 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.85497	SlogP: 5.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0764928	Sterimol/B1: 3.36154	Sterimol/B2: 3.90468	Sterimol/B3: 5.53934
Sterimol/B4: 7.88272	Sterimol/L: 14.3402

Surface and Volume Properties
Accessible surface: 596.939	Positive charged surface: 334.818	Negative charged surface: 262.121	Volume: 326.625
Hydrophobic surface: 528.579	Hydrophilic surface: 68.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.