MMsINC Database Search


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MMsINC code: MMs01988905

Type: Neutral
Formula: C₁₃H₁₄ClN₂+

SMILES:

Clc1ccc(cc1)C1[NH2+]CCn2c1ccc2

InChI:

InChI=1/C13H13ClN2/c14-11-5-3-10(4-6-11)13-12-2-1-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4197 kcal/mol

Physical Properties
Molecular Weight: 233.722 g/mol	logS: -2.24217	SlogP: 2.1698	Reactive groups: 0

Topological Properties
Globularity: 0.160812	Sterimol/B1: 2.52583	Sterimol/B2: 3.02326	Sterimol/B3: 4.29407
Sterimol/B4: 6.97489	Sterimol/L: 13.1596

Surface and Volume Properties
Accessible surface: 444.155	Positive charged surface: 261.162	Negative charged surface: 182.994	Volume: 227.5
Hydrophobic surface: 384.56	Hydrophilic surface: 59.595

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

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Ions/Tautomers related molecules

MMs01988906
IFLAB-ZINC02455010