MMsINC Database Search


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MMsINC code: MMs02324010

Type: Neutral
Formula: C₂₁H₂₀N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1cc2CCCN(c2cc1)C

InChI:

InChI=1/C21H20N2/c1-23-14-4-5-18-15-16(9-11-21(18)23)8-10-17-12-13-22-20-7-3-2-6-19(17)20/h2-3,6-13,15H,4-5,14H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.27 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -5.16065	SlogP: 4.78757	Reactive groups: 0

Topological Properties
Globularity: 0.010679	Sterimol/B1: 2.41615	Sterimol/B2: 2.53105	Sterimol/B3: 3.44036
Sterimol/B4: 7.56935	Sterimol/L: 17.2187

Surface and Volume Properties
Accessible surface: 563.9	Positive charged surface: 373.456	Negative charged surface: 185.262	Volume: 314
Hydrophobic surface: 530.166	Hydrophilic surface: 33.734

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.