MMsINC Database Search


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MMsINC code: MMs01610920

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccc(cc1)CC)C

InChI:

InChI=1/C20H21N3O2/c1-3-15-8-10-16(11-9-15)12-22(2)19(24)13-23-14-21-18-7-5-4-6-17(18)20(23)25/h4-11,14H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1645 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.80536	SlogP: 3.28957	Reactive groups: 0

Topological Properties
Globularity: 0.0538242	Sterimol/B1: 2.60791	Sterimol/B2: 3.23349	Sterimol/B3: 3.95988
Sterimol/B4: 7.70116	Sterimol/L: 18.064

Surface and Volume Properties
Accessible surface: 603.272	Positive charged surface: 399.027	Negative charged surface: 204.245	Volume: 334.625
Hydrophobic surface: 486.09	Hydrophilic surface: 117.182

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.