MMsINC Database Search


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MMsINC code: MMs03005659

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3252 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.09779	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0789509	Sterimol/B1: 3.16612	Sterimol/B2: 3.21884	Sterimol/B3: 3.53643
Sterimol/B4: 4.73543	Sterimol/L: 14.4574

Surface and Volume Properties
Accessible surface: 459.849	Positive charged surface: 298.31	Negative charged surface: 161.539	Volume: 228.625
Hydrophobic surface: 370.638	Hydrophilic surface: 89.211

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.