MMsINC Database Search


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MMsINC code: MMs03916440

Type: Neutral
Formula: C₂₁H₂₇N₂O-

SMILES:

O1c2cc(N(CC)CC)ccc2C=C2C=CC(N(CC)CC)=C[C-]12

InChI:

InChI=1/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.745 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.41478	SlogP: 4.63609	Reactive groups: 0

Topological Properties
Globularity: 0.0792195	Sterimol/B1: 2.26996	Sterimol/B2: 4.88634	Sterimol/B3: 5.06802
Sterimol/B4: 5.90063	Sterimol/L: 16.9689

Surface and Volume Properties
Accessible surface: 617.452	Positive charged surface: 427.05	Negative charged surface: 190.402	Volume: 350.125
Hydrophobic surface: 478.034	Hydrophilic surface: 139.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.