MMsINC Database Search


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MMsINC code: MMs01001602

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(CCCC2)c(Nc2cc(cc(c2)C)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1321 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.63039	SlogP: 5.47398	Reactive groups: 0

Topological Properties
Globularity: 0.222304	Sterimol/B1: 1.969	Sterimol/B2: 5.1665	Sterimol/B3: 6.81771
Sterimol/B4: 7.14552	Sterimol/L: 13.8804

Surface and Volume Properties
Accessible surface: 564.888	Positive charged surface: 373.839	Negative charged surface: 188.138	Volume: 317.75
Hydrophobic surface: 531.75	Hydrophilic surface: 33.138

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.