MMsINC Database Search


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MMsINC code: MMs00054379

Type: Ionized
Formula: C₁₁H₁₆ClN₂O+

SMILES:

Clc1cc(N2CC[NH2+]CC2)c(OC)cc1

InChI:

InChI=1/C11H15ClN2O/c1-15-11-3-2-9(12)8-10(11)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6 kcal/mol

Physical Properties
Molecular Weight: 227.715 g/mol	logS: -1.98835	SlogP: 0.732	Reactive groups: 0

Topological Properties
Globularity: 0.122386	Sterimol/B1: 2.32386	Sterimol/B2: 3.02828	Sterimol/B3: 3.93598
Sterimol/B4: 8.44374	Sterimol/L: 11.4139

Surface and Volume Properties
Accessible surface: 435.705	Positive charged surface: 325.374	Negative charged surface: 110.332	Volume: 219.625
Hydrophobic surface: 367.27	Hydrophilic surface: 68.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00054378
APOLLO-ZINC02568291