MMsINC Database Search


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MMsINC code: MMs00463764

Type: Neutral
Formula: C₂₅H₃₂ClNO₂

SMILES:

Clc1ccc(cc1)CN(C(=O)C)CCC1(CC(OCC1)(CC)C)c1ccccc1

InChI:

InChI=1/C25H32ClNO2/c1-4-24(3)19-25(15-17-29-24,22-8-6-5-7-9-22)14-16-27(20(2)28)18-21-10-12-23(26)13-11-21/h5-13H,4,14-19H2,1-3H3/t24-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.847 kcal/mol

Physical Properties
Molecular Weight: 413.989 g/mol	logS: -5.49814	SlogP: 6.2621	Reactive groups: 0

Topological Properties
Globularity: 0.297583	Sterimol/B1: 2.30419	Sterimol/B2: 4.36946	Sterimol/B3: 5.03775
Sterimol/B4: 10.713	Sterimol/L: 14.4323

Surface and Volume Properties
Accessible surface: 651.288	Positive charged surface: 385.608	Negative charged surface: 265.679	Volume: 414.5
Hydrophobic surface: 585.361	Hydrophilic surface: 65.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.