MMsINC Database Search


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MMsINC code: MMs02214674

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N(CC)CC)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9212 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.14091	SlogP: 2.09747	Reactive groups: 0

Topological Properties
Globularity: 0.117281	Sterimol/B1: 2.20678	Sterimol/B2: 3.17122	Sterimol/B3: 3.48809
Sterimol/B4: 6.53868	Sterimol/L: 12.1873

Surface and Volume Properties
Accessible surface: 426.94	Positive charged surface: 281.522	Negative charged surface: 145.418	Volume: 211.875
Hydrophobic surface: 362.1	Hydrophilic surface: 64.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.