MMsINC Database Search


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MMsINC code: MMs02170586

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

N(=Nc1ccccc1)c1cc2CCCN(c2cc1)CCCC

InChI:

InChI=1/C19H23N3/c1-2-3-13-22-14-7-8-16-15-18(11-12-19(16)22)21-20-17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.53 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -4.63493	SlogP: 5.65467	Reactive groups: 0

Topological Properties
Globularity: 0.0149814	Sterimol/B1: 2.4393	Sterimol/B2: 2.926	Sterimol/B3: 2.99464
Sterimol/B4: 7.60036	Sterimol/L: 18.9275

Surface and Volume Properties
Accessible surface: 591.157	Positive charged surface: 390.773	Negative charged surface: 200.384	Volume: 313.25
Hydrophobic surface: 559.174	Hydrophilic surface: 31.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.