MMsINC Database Search


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MMsINC code: MMs03139756

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC)CC)c1cc(ccc1)C

InChI:

InChI=1/C13H19NO/c1-4-12(5-2)14-13(15)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9405 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.06289	SlogP: 2.91342	Reactive groups: 0

Topological Properties
Globularity: 0.0976047	Sterimol/B1: 2.28698	Sterimol/B2: 2.7252	Sterimol/B3: 4.15158
Sterimol/B4: 6.84564	Sterimol/L: 13.1778

Surface and Volume Properties
Accessible surface: 454.308	Positive charged surface: 296.47	Negative charged surface: 157.839	Volume: 228.5
Hydrophobic surface: 390.468	Hydrophilic surface: 63.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.