MMsINC Database Search


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MMsINC code: MMs01694475

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1n(cnc1)-c1ccccc1

InChI:

InChI=1/C18H15N3O/c22-18(20-11-10-14-6-4-5-9-16(14)20)17-12-19-13-21(17)15-7-2-1-3-8-15/h1-9,12-13H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.09 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.90776	SlogP: 3.07517	Reactive groups: 0

Topological Properties
Globularity: 0.134526	Sterimol/B1: 3.00586	Sterimol/B2: 3.66212	Sterimol/B3: 4.96798
Sterimol/B4: 5.48078	Sterimol/L: 13.7899

Surface and Volume Properties
Accessible surface: 510.929	Positive charged surface: 323.503	Negative charged surface: 187.426	Volume: 280.75
Hydrophobic surface: 468.458	Hydrophilic surface: 42.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.