MMsINC Database Search


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MMsINC code: MMs02673645

Type: Neutral
Formula: C₁₄H₂₁ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(CCC)CCC)cc1

InChI:

InChI=1/C14H21ClN2O/c1-4-8-17(9-5-2)14(18)16-13-7-6-12(15)10-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8954 kcal/mol

Physical Properties
Molecular Weight: 268.788 g/mol	logS: -3.27492	SlogP: 4.30232	Reactive groups: 0

Topological Properties
Globularity: 0.121937	Sterimol/B1: 2.26003	Sterimol/B2: 3.23606	Sterimol/B3: 3.97689
Sterimol/B4: 8.21154	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 528.567	Positive charged surface: 318.555	Negative charged surface: 210.013	Volume: 272.125
Hydrophobic surface: 463.177	Hydrophilic surface: 65.39

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.