MMsINC Database Search


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MMsINC code: MMs03676489

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)c1nccnc1

InChI:

InChI=1/C19H17N3O/c23-19(18-13-20-11-12-21-18)22(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.953 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -2.59746	SlogP: 3.852	Reactive groups: 0

Topological Properties
Globularity: 0.123943	Sterimol/B1: 3.00296	Sterimol/B2: 4.43102	Sterimol/B3: 5.86562
Sterimol/B4: 5.92815	Sterimol/L: 14.0607

Surface and Volume Properties
Accessible surface: 534.706	Positive charged surface: 338.955	Negative charged surface: 195.751	Volume: 301.25
Hydrophobic surface: 478.45	Hydrophilic surface: 56.256

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.