MMsINC Database Search


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MMsINC code: MMs03113641

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(n1nnc2c1cccc2)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17N3O/c1-13(2)15-10-7-14(8-11-15)9-12-18(22)21-17-6-4-3-5-16(17)19-20-21/h3-13H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9528 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.21606	SlogP: 3.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0200109	Sterimol/B1: 2.37419	Sterimol/B2: 3.27467	Sterimol/B3: 4.87504
Sterimol/B4: 5.35113	Sterimol/L: 18.4148

Surface and Volume Properties
Accessible surface: 557.521	Positive charged surface: 288.673	Negative charged surface: 268.848	Volume: 292.875
Hydrophobic surface: 429.465	Hydrophilic surface: 128.056

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.