MMsINC Database Search


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MMsINC code: MMs00210272

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-16(19-15-8-12-18-13-9-15)17(10-4-5-11-17)14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5057 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.49014	SlogP: 3.5321	Reactive groups: 0

Topological Properties
Globularity: 0.138549	Sterimol/B1: 2.48588	Sterimol/B2: 3.22148	Sterimol/B3: 3.68135
Sterimol/B4: 8.30142	Sterimol/L: 13.1282

Surface and Volume Properties
Accessible surface: 496.071	Positive charged surface: 332.911	Negative charged surface: 163.16	Volume: 272
Hydrophobic surface: 459.674	Hydrophilic surface: 36.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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.