MMsINC Database Search


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MMsINC code: MMs01750841

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.08 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.39119	SlogP: 3.67889	Reactive groups: 0

Topological Properties
Globularity: 0.0355405	Sterimol/B1: 2.88067	Sterimol/B2: 3.73883	Sterimol/B3: 4.85422
Sterimol/B4: 6.48825	Sterimol/L: 19.0329

Surface and Volume Properties
Accessible surface: 625.873	Positive charged surface: 388.196	Negative charged surface: 237.676	Volume: 334.625
Hydrophobic surface: 522.508	Hydrophilic surface: 103.365

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

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Ions/Tautomers related molecules: no related molecules available.