MMsINC Database Search


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MMsINC code: MMs03211170

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1c2cc(NCCC)ccc2cc2c1cc(NCCC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0258 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -4.47098	SlogP: 5.0318	Reactive groups: 0

Topological Properties
Globularity: 0.00688591	Sterimol/B1: 2.37468	Sterimol/B2: 2.37731	Sterimol/B3: 3.05042
Sterimol/B4: 4.96889	Sterimol/L: 21.6755

Surface and Volume Properties
Accessible surface: 609.533	Positive charged surface: 410.868	Negative charged surface: 185.587	Volume: 315.125
Hydrophobic surface: 495.945	Hydrophilic surface: 113.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.