MMsINC Database Search


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MMsINC code: MMs02675129

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N(C(Cc1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-14(13-15-9-5-3-6-10-15)18(2)17(19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7646 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.5816	SlogP: 3.38977	Reactive groups: 0

Topological Properties
Globularity: 0.143288	Sterimol/B1: 1.969	Sterimol/B2: 3.13338	Sterimol/B3: 4.01891
Sterimol/B4: 8.73604	Sterimol/L: 12.8893

Surface and Volume Properties
Accessible surface: 481.714	Positive charged surface: 293.719	Negative charged surface: 187.995	Volume: 270.625
Hydrophobic surface: 440.12	Hydrophilic surface: 41.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.