MMsINC Database Search


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MMsINC code: MMs00043652

Type: Neutral
Formula: C₁₁H₁₄ClFN₂

SMILES:

Clc1cccc(F)c1CN1CCNCC1

InChI:

InChI=1/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3233 kcal/mol

Physical Properties
Molecular Weight: 228.698 g/mol	logS: -2.20138	SlogP: 2.1507	Reactive groups: 0

Topological Properties
Globularity: 0.142927	Sterimol/B1: 2.70771	Sterimol/B2: 3.68345	Sterimol/B3: 4.08272
Sterimol/B4: 5.20125	Sterimol/L: 12.0803

Surface and Volume Properties
Accessible surface: 415.3	Positive charged surface: 272.019	Negative charged surface: 143.281	Volume: 210.625
Hydrophobic surface: 377.415	Hydrophilic surface: 37.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00043653
APOLLO-ZINC00152380