MMsINC Database Search


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MMsINC code: MMs02307153

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C12H17NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4557 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.53107	SlogP: 1.74987	Reactive groups: 1

Topological Properties
Globularity: 0.0765536	Sterimol/B1: 2.53432	Sterimol/B2: 2.65489	Sterimol/B3: 4.2303
Sterimol/B4: 4.66678	Sterimol/L: 14.4666

Surface and Volume Properties
Accessible surface: 444.265	Positive charged surface: 333.95	Negative charged surface: 110.315	Volume: 211.375
Hydrophobic surface: 417.773	Hydrophilic surface: 26.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02307154
NCID-ZINC01671177