MMsINC Database Search


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MMsINC code: MMs00593725

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1ccccc1C(C)C)c1ccccc1C

InChI:

InChI=1/C17H19NO/c1-12(2)14-9-6-7-11-16(14)18-17(19)15-10-5-4-8-13(15)3/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7303 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -5.0197	SlogP: 4.37072	Reactive groups: 0

Topological Properties
Globularity: 0.0635561	Sterimol/B1: 3.24336	Sterimol/B2: 3.49646	Sterimol/B3: 3.8402
Sterimol/B4: 6.71565	Sterimol/L: 13.2012

Surface and Volume Properties
Accessible surface: 497.586	Positive charged surface: 297.163	Negative charged surface: 200.424	Volume: 269
Hydrophobic surface: 437.203	Hydrophilic surface: 60.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.