MMsINC Database Search


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MMsINC code: MMs00968047

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(CCCC2)c(Nc2cc(ccc2)CC)c2c1cccc2

InChI:

InChI=1/C21H22N2/c1-2-15-8-7-9-16(14-15)22-21-17-10-3-5-12-19(17)23-20-13-6-4-11-18(20)21/h3,5,7-10,12,14H,2,4,6,11,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1389 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.67169	SlogP: 5.41951	Reactive groups: 0

Topological Properties
Globularity: 0.105688	Sterimol/B1: 2.97775	Sterimol/B2: 4.99254	Sterimol/B3: 5.62688
Sterimol/B4: 6.67174	Sterimol/L: 14.793

Surface and Volume Properties
Accessible surface: 568.072	Positive charged surface: 379.625	Negative charged surface: 185.213	Volume: 319.5
Hydrophobic surface: 515.07	Hydrophilic surface: 53.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.