MMsINC Database Search


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MMsINC code: MMs02911173

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(CCC)c1ccc(cc1)Cn1c2c(nc1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C28H26N2O/c1-2-18-31-24-16-14-21(15-17-24)20-30-27-13-6-5-12-26(27)29-28(30)19-23-10-7-9-22-8-3-4-11-25(22)23/h3-17H,2,18-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.369 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -7.55848	SlogP: 6.88377	Reactive groups: 0

Topological Properties
Globularity: 0.110356	Sterimol/B1: 2.23126	Sterimol/B2: 3.66769	Sterimol/B3: 6.08549
Sterimol/B4: 9.62883	Sterimol/L: 19.1882

Surface and Volume Properties
Accessible surface: 712.355	Positive charged surface: 424.455	Negative charged surface: 277.684	Volume: 419.5
Hydrophobic surface: 662.75	Hydrophilic surface: 49.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.