MMsINC Database Search


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MMsINC code: MMs02627432

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CCC)C)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c1-3-7-11(2)14-13(15)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2179 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.96389	SlogP: 2.53387	Reactive groups: 0

Topological Properties
Globularity: 0.0643193	Sterimol/B1: 2.57084	Sterimol/B2: 3.07193	Sterimol/B3: 3.40264
Sterimol/B4: 6.0161	Sterimol/L: 14.6646

Surface and Volume Properties
Accessible surface: 469.746	Positive charged surface: 319.12	Negative charged surface: 150.626	Volume: 228.375
Hydrophobic surface: 394.631	Hydrophilic surface: 75.115

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.