MMsINC Database Search


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MMsINC code: MMs00879201

Type: Tautomer
Formula: C₂₁H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCNCc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2/c1-2-6-18-13-16(9-10-17(18)5-1)14-22-12-11-19-15-23-21-8-4-3-7-20(19)21/h1-10,13,15,22-23H,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1964 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -5.12253	SlogP: 4.91977	Reactive groups: 0

Topological Properties
Globularity: 0.0229976	Sterimol/B1: 2.54465	Sterimol/B2: 3.74565	Sterimol/B3: 4.1979
Sterimol/B4: 5.27992	Sterimol/L: 18.8155

Surface and Volume Properties
Accessible surface: 596.303	Positive charged surface: 352.635	Negative charged surface: 228.021	Volume: 315.75
Hydrophobic surface: 528.63	Hydrophilic surface: 67.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00879200
CHEMDIV-ZINC02470883