MMsINC Database Search


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MMsINC code: MMs02627434

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CCC)C)c1ccccc1C

InChI:

InChI=1/C13H19NO/c1-4-7-11(3)14-13(15)12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4186 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.37634	SlogP: 2.91342	Reactive groups: 0

Topological Properties
Globularity: 0.13186	Sterimol/B1: 2.44185	Sterimol/B2: 2.80221	Sterimol/B3: 4.86607
Sterimol/B4: 5.83296	Sterimol/L: 13.1649

Surface and Volume Properties
Accessible surface: 457.468	Positive charged surface: 300.468	Negative charged surface: 157.001	Volume: 228.25
Hydrophobic surface: 394.909	Hydrophilic surface: 62.559

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.