MMsINC Database Search


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MMsINC code: MMs00691876

Type: Tautomer
Formula: C₂₁H₂₈N₂

SMILES:

N(C(c1ccccc1)c1ccccc1)C1CCN(CC1)CCC

InChI:

InChI=1/C21H28N2/c1-2-15-23-16-13-20(14-17-23)22-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22H,2,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8185 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.87253	SlogP: 4.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0921804	Sterimol/B1: 3.78675	Sterimol/B2: 3.83441	Sterimol/B3: 4.92586
Sterimol/B4: 6.1263	Sterimol/L: 17.1697

Surface and Volume Properties
Accessible surface: 603.3	Positive charged surface: 417.474	Negative charged surface: 185.826	Volume: 341.375
Hydrophobic surface: 574.036	Hydrophilic surface: 29.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00691875
CHEMBRIDGE-ZINC01229351