MMsINC Database Search


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MMsINC code: MMs02454594

Type: Ionized
Formula: C₂₁H₂₇ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NC(C[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.577 kcal/mol

Physical Properties
Molecular Weight: 372.92 g/mol	logS: -5.25636	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.275734	Sterimol/B1: 3.09265	Sterimol/B2: 4.75074	Sterimol/B3: 4.82964
Sterimol/B4: 8.37835	Sterimol/L: 15.6232

Surface and Volume Properties
Accessible surface: 597.078	Positive charged surface: 391.473	Negative charged surface: 200.555	Volume: 374.625
Hydrophobic surface: 508.345	Hydrophilic surface: 88.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02454593
NCID-ZINC05353450