MMsINC Database Search


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MMsINC code: MMs00974126

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(Cc2ccccc2)C(Nc2nc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C21H19N3O/c1-15-8-7-13-19(22-15)23-20-17-11-5-6-12-18(17)21(25)24(20)14-16-9-3-2-4-10-16/h2-13,20H,14H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8388 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.15336	SlogP: 4.51862	Reactive groups: 0

Topological Properties
Globularity: 0.162906	Sterimol/B1: 2.9348	Sterimol/B2: 4.74236	Sterimol/B3: 5.85593
Sterimol/B4: 7.33931	Sterimol/L: 13.6621

Surface and Volume Properties
Accessible surface: 587.434	Positive charged surface: 338.682	Negative charged surface: 248.752	Volume: 328.625
Hydrophobic surface: 515.151	Hydrophilic surface: 72.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.