MMsINC Database Search


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MMsINC code: MMs02620678

Type: Tautomer
Formula: C₂₁H₂₂N₂

SMILES:

n1(c2c(CCN3CCCC23c2ccccc2)c2c1cccc2)C

InChI:

InChI=1/C21H22N2/c1-22-19-11-6-5-10-17(19)18-12-15-23-14-7-13-21(23,20(18)22)16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.683 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -4.09731	SlogP: 4.74447	Reactive groups: 0

Topological Properties
Globularity: 0.329811	Sterimol/B1: 2.20047	Sterimol/B2: 3.48901	Sterimol/B3: 6.64491
Sterimol/B4: 7.06392	Sterimol/L: 13.5755

Surface and Volume Properties
Accessible surface: 517.898	Positive charged surface: 354.852	Negative charged surface: 159.146	Volume: 311.75
Hydrophobic surface: 513.761	Hydrophilic surface: 4.1370000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02620677
PHARMEK-ZINC01279984