MMsINC Database Search


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MMsINC code: MMs02920117

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NC(CC)c1ccccc1)C1CC1

InChI:

InChI=1/C13H17NO/c1-2-12(10-6-4-3-5-7-10)14-13(15)11-8-9-11/h3-7,11-12H,2,8-9H2,1H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7441 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.36885	SlogP: 2.7594	Reactive groups: 0

Topological Properties
Globularity: 0.127957	Sterimol/B1: 2.40083	Sterimol/B2: 3.02231	Sterimol/B3: 3.90711
Sterimol/B4: 7.14318	Sterimol/L: 13.3476

Surface and Volume Properties
Accessible surface: 447.759	Positive charged surface: 281.5	Negative charged surface: 166.259	Volume: 219.5
Hydrophobic surface: 362.552	Hydrophilic surface: 85.207

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.