MMsINC Database Search


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MMsINC code: MMs03650846

Type: Neutral
Formula: C₁₆H₁₈ClN₃

SMILES:

Clc1cc(ccc1)C(N1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H18ClN3/c17-14-5-3-4-13(12-14)16(15-6-1-2-7-19-15)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6725 kcal/mol

Physical Properties
Molecular Weight: 287.794 g/mol	logS: -2.56908	SlogP: 2.8251	Reactive groups: 0

Topological Properties
Globularity: 0.248791	Sterimol/B1: 2.92922	Sterimol/B2: 3.15684	Sterimol/B3: 5.57647
Sterimol/B4: 8.69921	Sterimol/L: 11.1193

Surface and Volume Properties
Accessible surface: 513.92	Positive charged surface: 335.856	Negative charged surface: 178.064	Volume: 280.125
Hydrophobic surface: 481.78	Hydrophilic surface: 32.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs03650847
PUBCHEM-ZINC06270254