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MMsINC code: MMs01683190

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1C[NH2+]CCCn1nc(cc1C)C

InChI:

InChI=1/C15H19Cl2N3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(16)9-15(13)17/h4-5,8-9,18H,3,6-7,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9866 kcal/mol

Physical Properties
Molecular Weight: 313.252 g/mol	logS: -3.52251	SlogP: 3.49324	Reactive groups: 0

Topological Properties
Globularity: 0.061959	Sterimol/B1: 2.29678	Sterimol/B2: 3.7546	Sterimol/B3: 3.91445
Sterimol/B4: 6.902	Sterimol/L: 17.7557

Surface and Volume Properties
Accessible surface: 586.179	Positive charged surface: 331.007	Negative charged surface: 255.172	Volume: 301.375
Hydrophobic surface: 546.147	Hydrophilic surface: 40.032

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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Ions/Tautomers related molecules

MMs01683191
ENAMINE-ZINC06602070