MMsINC Database Search


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MMsINC code: MMs02708069

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

[nH]1cc(c2c1cccc2)CNc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H23N3/c1-3-22(4-2)17-11-9-16(10-12-17)20-13-15-14-21-19-8-6-5-7-18(15)19/h5-12,14,20-21H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1341 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.82097	SlogP: 4.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0533441	Sterimol/B1: 2.29101	Sterimol/B2: 2.922	Sterimol/B3: 3.94804
Sterimol/B4: 6.58564	Sterimol/L: 16.7375

Surface and Volume Properties
Accessible surface: 588.232	Positive charged surface: 375.614	Negative charged surface: 208.613	Volume: 314.125
Hydrophobic surface: 463.32	Hydrophilic surface: 124.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: no related molecules available.