MMsINC Database Search


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MMsINC code: MMs01159480

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCCCC)c1C)-c1ccccc1

InChI:

InChI=1/C23H25ClN2O/c1-3-4-10-15-25-23(27)19-16-22(18-11-6-5-7-12-18)26(17(19)2)21-14-9-8-13-20(21)24/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0385 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.69438	SlogP: 6.02612	Reactive groups: 0

Topological Properties
Globularity: 0.0318707	Sterimol/B1: 3.55746	Sterimol/B2: 4.81328	Sterimol/B3: 5.35935
Sterimol/B4: 6.2921	Sterimol/L: 19.5418

Surface and Volume Properties
Accessible surface: 670.91	Positive charged surface: 403.682	Negative charged surface: 267.228	Volume: 383.875
Hydrophobic surface: 604.952	Hydrophilic surface: 65.958

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.