MMsINC Database Search


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MMsINC code: MMs00504108

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2c1cccc2)c1nc(ccc1)C)c1ccccc1

InChI:

InChI=1/C20H17N3O/c1-14-8-7-13-18(21-14)19-22-17-12-6-5-11-16(17)20(24)23(19)15-9-3-2-4-10-15/h2-13,19,22H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.979 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.05098	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.243994	Sterimol/B1: 2.84483	Sterimol/B2: 3.02533	Sterimol/B3: 4.9973
Sterimol/B4: 7.9264	Sterimol/L: 14.1954

Surface and Volume Properties
Accessible surface: 546.949	Positive charged surface: 318.023	Negative charged surface: 228.926	Volume: 311.125
Hydrophobic surface: 499.543	Hydrophilic surface: 47.406

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.