MMsINC Database Search


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MMsINC code: MMs02303238

Type: Ionized
Formula: C₂₅H₃₁N₂O₂+

SMILES:

O1CCN(CC1)CC[NH2+]C(Cc1ccccc1)c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C25H30N2O2/c1-28-24-12-11-21-9-5-6-10-22(21)25(24)23(19-20-7-3-2-4-8-20)26-13-14-27-15-17-29-18-16-27/h2-12,23,26H,13-19H2,1H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.738 kcal/mol

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -5.04799	SlogP: 3.12327	Reactive groups: 0

Topological Properties
Globularity: 0.161231	Sterimol/B1: 2.20841	Sterimol/B2: 2.38114	Sterimol/B3: 7.16104
Sterimol/B4: 10.1596	Sterimol/L: 16.4157

Surface and Volume Properties
Accessible surface: 687.103	Positive charged surface: 511.309	Negative charged surface: 169.254	Volume: 412.625
Hydrophobic surface: 657.748	Hydrophilic surface: 29.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02303237
NCID-ZINC01667081