MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02315073

Type: Neutral
Formula: C₂₉H₂₅NO₂

SMILES:

Oc1ccc2c(cccc2)c1CN(Cc1c2c(ccc1O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C29H25NO2/c1-20-10-14-23(15-11-20)30(18-26-24-8-4-2-6-21(24)12-16-28(26)31)19-27-25-9-5-3-7-22(25)13-17-29(27)32/h2-17,31-32H,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.017 kcal/mol

Physical Properties
Molecular Weight: 419.524 g/mol	logS: -8.35387	SlogP: 7.45222	Reactive groups: 0

Topological Properties
Globularity: 0.194324	Sterimol/B1: 2.15099	Sterimol/B2: 4.00411	Sterimol/B3: 4.23781
Sterimol/B4: 12.4075	Sterimol/L: 14.46

Surface and Volume Properties
Accessible surface: 658.992	Positive charged surface: 368.231	Negative charged surface: 275.777	Volume: 420
Hydrophobic surface: 599.526	Hydrophilic surface: 59.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.