MMsINC Database Search


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MMsINC code: MMs03211362

Type: Ionized
Formula: C₂₄H₂₅ClN₃O+

SMILES:

Clc1cc(C[NH+](CC)CC)c(O)c(Nc2c3c(ncc2)cc2c(c3)cccc2)c1

InChI:

InChI=1/C24H24ClN3O/c1-3-28(4-2)15-18-11-19(25)14-23(24(18)29)27-21-9-10-26-22-13-17-8-6-5-7-16(17)12-20(21)22/h5-14,29H,3-4,15H2,1-2H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7574 kcal/mol

Physical Properties
Molecular Weight: 406.937 g/mol	logS: -6.34544	SlogP: 5.1817	Reactive groups: 0

Topological Properties
Globularity: 0.0923515	Sterimol/B1: 2.567	Sterimol/B2: 4.30383	Sterimol/B3: 5.68654
Sterimol/B4: 9.12097	Sterimol/L: 17.4098

Surface and Volume Properties
Accessible surface: 685.121	Positive charged surface: 421.04	Negative charged surface: 251.085	Volume: 400.125
Hydrophobic surface: 588.298	Hydrophilic surface: 96.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03211361
PUBCHEM-ZINC05139358