MMsINC Database Search


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MMsINC code: MMs02309045

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H22N2/c1-3-23(4-2)19-13-10-17(11-14-19)9-12-18-15-16-22-21-8-6-5-7-20(18)21/h5-16H,3-4H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.086 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.42943	SlogP: 5.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0230833	Sterimol/B1: 2.08092	Sterimol/B2: 2.56985	Sterimol/B3: 4.48314
Sterimol/B4: 7.35515	Sterimol/L: 17.4808

Surface and Volume Properties
Accessible surface: 585.264	Positive charged surface: 360.524	Negative charged surface: 219.562	Volume: 325.625
Hydrophobic surface: 507.798	Hydrophilic surface: 77.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.