MMsINC Database Search


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MMsINC code: MMs00446796

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H20N2O/c1-14(12-13-15-8-4-2-5-9-15)18-17(20)19-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4321 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.78654	SlogP: 3.82937	Reactive groups: 0

Topological Properties
Globularity: 0.0750077	Sterimol/B1: 2.30952	Sterimol/B2: 2.5135	Sterimol/B3: 5.28221
Sterimol/B4: 6.90316	Sterimol/L: 17.7596

Surface and Volume Properties
Accessible surface: 556.569	Positive charged surface: 338.842	Negative charged surface: 217.727	Volume: 283.625
Hydrophobic surface: 486.727	Hydrophilic surface: 69.842

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