MMsINC Database Search


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MMsINC code: MMs01969701

Type: Ionized
Formula: C₂₄H₂₉ClN₂O₃+2

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC[NH+]1CC[NH+](CC1)CC)cc2

InChI:

InChI=1/C24H27ClN2O3/c1-3-26-10-12-27(13-11-26)14-15-29-20-8-9-21-22(16-20)30-17(2)23(24(21)28)18-4-6-19(25)7-5-18/h4-9,16H,3,10-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.641 kcal/mol

Physical Properties
Molecular Weight: 428.96 g/mol	logS: -5.57316	SlogP: 1.5284	Reactive groups: 1

Topological Properties
Globularity: 0.0427762	Sterimol/B1: 2.42801	Sterimol/B2: 3.72611	Sterimol/B3: 4.02837
Sterimol/B4: 7.16086	Sterimol/L: 23.2305

Surface and Volume Properties
Accessible surface: 748.273	Positive charged surface: 502.809	Negative charged surface: 245.464	Volume: 419.375
Hydrophobic surface: 648.539	Hydrophilic surface: 99.734

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

search links for this molecule:

Parent related molecule:

MMs01969700
IBS-ZINC06759456