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MMsINC code: MMs01949050

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C18H17N3O/c22-18(17-15-7-3-4-8-16(15)20-21-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11H,3-4,7-8H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7082 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.91052	SlogP: 3.69394	Reactive groups: 0

Topological Properties
Globularity: 0.0239898	Sterimol/B1: 2.99296	Sterimol/B2: 3.1988	Sterimol/B3: 3.39413
Sterimol/B4: 4.94253	Sterimol/L: 17.4229

Surface and Volume Properties
Accessible surface: 537.19	Positive charged surface: 349.727	Negative charged surface: 176.875	Volume: 281.5
Hydrophobic surface: 429.794	Hydrophilic surface: 107.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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.