MMsINC Database Search


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MMsINC code: MMs01152324

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25ClN2O2/c1-4-5-14-25-23(27)21-15-22(17-6-8-18(24)9-7-17)26(16(21)2)19-10-12-20(28-3)13-11-19/h6-13,15H,4-5,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0825 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -6.22954	SlogP: 5.64462	Reactive groups: 0

Topological Properties
Globularity: 0.0328109	Sterimol/B1: 3.12836	Sterimol/B2: 3.83152	Sterimol/B3: 5.46255
Sterimol/B4: 7.29168	Sterimol/L: 20.6238

Surface and Volume Properties
Accessible surface: 696.213	Positive charged surface: 432.042	Negative charged surface: 264.171	Volume: 389.625
Hydrophobic surface: 618.295	Hydrophilic surface: 77.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.