MMsINC Database Search


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MMsINC code: MMs03532506

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccc(NC2CCN(CC2)Cc2cccnc2)cc1

InChI:

InChI=1/C17H20ClN3/c18-15-3-5-16(6-4-15)20-17-7-10-21(11-8-17)13-14-2-1-9-19-12-14/h1-6,9,12,17,20H,7-8,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7158 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.87566	SlogP: 4.0779	Reactive groups: 0

Topological Properties
Globularity: 0.087803	Sterimol/B1: 2.30048	Sterimol/B2: 3.63823	Sterimol/B3: 4.84864
Sterimol/B4: 5.20772	Sterimol/L: 16.8143

Surface and Volume Properties
Accessible surface: 551.769	Positive charged surface: 355.501	Negative charged surface: 196.267	Volume: 298.625
Hydrophobic surface: 513.9	Hydrophilic surface: 37.869

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

MMs03532507
PUBCHEM-ZINC06079908