MMsINC Database Search


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MMsINC code: MMs03472175

Type: Ionized
Formula: C₂₃H₃₀ClN₄O+

SMILES:

Clc1ccc(N2NC(=C3C=C(C[NH2+]C4CCCCC4)C(=O)N=C23)C(C)(C)C)cc1

InChI:

InChI=1/C23H29ClN4O/c1-23(2,3)20-19-13-15(14-25-17-7-5-4-6-8-17)22(29)26-21(19)28(27-20)18-11-9-16(24)10-12-18/h9-13,17,25,27H,4-8,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2277 kcal/mol

Physical Properties
Molecular Weight: 413.973 g/mol	logS: -5.61505	SlogP: 3.726	Reactive groups: 0

Topological Properties
Globularity: 0.0339185	Sterimol/B1: 2.52542	Sterimol/B2: 3.50554	Sterimol/B3: 3.77799
Sterimol/B4: 11.6315	Sterimol/L: 18.6954

Surface and Volume Properties
Accessible surface: 716.942	Positive charged surface: 460.163	Negative charged surface: 256.778	Volume: 409.5
Hydrophobic surface: 599.773	Hydrophilic surface: 117.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03472174
PUBCHEM-ZINC05976741