MMsINC Database Search


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MMsINC code: MMs02665515

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NC(C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O/c1-12-7-9-15(10-8-12)14(3)18-17(20)19-16-6-4-5-13(2)11-16/h4-11,14H,1-3H3,(H2,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7052 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.47114	SlogP: 4.28164	Reactive groups: 0

Topological Properties
Globularity: 0.0606849	Sterimol/B1: 2.52372	Sterimol/B2: 2.88709	Sterimol/B3: 4.95487
Sterimol/B4: 5.28991	Sterimol/L: 17.7794

Surface and Volume Properties
Accessible surface: 551.4	Positive charged surface: 338.095	Negative charged surface: 213.305	Volume: 283.25
Hydrophobic surface: 478.743	Hydrophilic surface: 72.657

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.