MMsINC Database Search


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MMsINC code: MMs00754205

Type: Tautomer
Formula: C₂₀H₂₄N₂

SMILES:

n1(c2c(cc(cc2)CN2CCCCC2)c2c1cccc2)CC

InChI:

InChI=1/C20H24N2/c1-2-22-19-9-5-4-8-17(19)18-14-16(10-11-20(18)22)15-21-12-6-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3256 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -4.36828	SlogP: 5.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0993016	Sterimol/B1: 2.25078	Sterimol/B2: 2.31744	Sterimol/B3: 5.26352
Sterimol/B4: 8.13388	Sterimol/L: 15.1207

Surface and Volume Properties
Accessible surface: 558.047	Positive charged surface: 389.119	Negative charged surface: 159.592	Volume: 314.625
Hydrophobic surface: 528.251	Hydrophilic surface: 29.796

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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Parent related molecule:

MMs00754204
CHEMBRIDGE-ZINC03682154