MMsINC Database Search


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MMsINC code: MMs02880383

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)N(CCCC)C

InChI:

InChI=1/C13H19ClN2O/c1-4-5-9-16(3)13(17)15-12-10(2)7-6-8-11(12)14/h6-8H,4-5,9H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6996 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -3.26116	SlogP: 3.91222	Reactive groups: 0

Topological Properties
Globularity: 0.11775	Sterimol/B1: 2.72784	Sterimol/B2: 3.03151	Sterimol/B3: 4.26246
Sterimol/B4: 6.33813	Sterimol/L: 14.7048

Surface and Volume Properties
Accessible surface: 494.976	Positive charged surface: 318.717	Negative charged surface: 176.259	Volume: 255.125
Hydrophobic surface: 447.939	Hydrophilic surface: 47.037

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.