MMsINC Database Search


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MMsINC code: MMs00400126

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₃+

SMILES:

Clc1ccc(cc1)C1N(CCN2CC[NH2+]CC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,15-16,20H,6-11H2,1H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8699 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -2.52397	SlogP: -0.0279	Reactive groups: 0

Topological Properties
Globularity: 0.115843	Sterimol/B1: 2.95751	Sterimol/B2: 3.11738	Sterimol/B3: 5.09619
Sterimol/B4: 9.52615	Sterimol/L: 15.1671

Surface and Volume Properties
Accessible surface: 612.301	Positive charged surface: 389.025	Negative charged surface: 223.276	Volume: 344.25
Hydrophobic surface: 445.021	Hydrophilic surface: 167.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00400122
ASINEX-ZINC04904015