MMsINC Database Search


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MMsINC code: MMs00599206

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(Cc1ccccc1)CC)C

InChI:

InChI=1/C12H17NO/c1-3-12(13-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,13,14)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6782 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.12882	SlogP: 2.14377	Reactive groups: 0

Topological Properties
Globularity: 0.151683	Sterimol/B1: 2.91709	Sterimol/B2: 3.02763	Sterimol/B3: 3.87833
Sterimol/B4: 6.02685	Sterimol/L: 12.0553

Surface and Volume Properties
Accessible surface: 420.983	Positive charged surface: 267.621	Negative charged surface: 153.362	Volume: 210.5
Hydrophobic surface: 372.41	Hydrophilic surface: 48.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.