MMsINC Database Search


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MMsINC code: MMs02592165

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)CNc1cccc(C)c1C

InChI:

InChI=1/C17H20N2O/c1-12-7-9-15(10-8-12)19-17(20)11-18-16-6-4-5-13(2)14(16)3/h4-10,18H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2002 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.28608	SlogP: 3.66246	Reactive groups: 0

Topological Properties
Globularity: 0.0156444	Sterimol/B1: 2.68654	Sterimol/B2: 2.89934	Sterimol/B3: 3.1055
Sterimol/B4: 5.61633	Sterimol/L: 17.7758

Surface and Volume Properties
Accessible surface: 549.419	Positive charged surface: 341.955	Negative charged surface: 207.464	Volume: 280.75
Hydrophobic surface: 495.668	Hydrophilic surface: 53.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.