MMsINC Database Search


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MMsINC code: MMs00265364

Type: Ionized
Formula: C₁₉H₂₄ClN₆O₃+

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1N1CC[NH+](CC1)CCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-2-4-14(20)5-3-13)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.895 kcal/mol

Physical Properties
Molecular Weight: 419.893 g/mol	logS: -3.64546	SlogP: -0.152	Reactive groups: 0

Topological Properties
Globularity: 0.13845	Sterimol/B1: 2.20813	Sterimol/B2: 3.31442	Sterimol/B3: 4.95907
Sterimol/B4: 11.3767	Sterimol/L: 16.1078

Surface and Volume Properties
Accessible surface: 651.957	Positive charged surface: 453.912	Negative charged surface: 198.045	Volume: 382.25
Hydrophobic surface: 445.926	Hydrophilic surface: 206.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00265363
ASINEX-ZINC02209185