MMsINC Database Search


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

MMsINC code: MMs01801773

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O(C)c1ccc(cc1)Cn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C27H30N2O/c1-19(2)17-21-9-13-23(14-10-21)20(3)27-28-25-7-5-6-8-26(25)29(27)18-22-11-15-24(30-4)16-12-22/h5-16,19-20H,17-18H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.778 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -7.37297	SlogP: 6.70987	Reactive groups: 0

Topological Properties
Globularity: 0.15898	Sterimol/B1: 3.14186	Sterimol/B2: 4.85856	Sterimol/B3: 6.18728
Sterimol/B4: 8.52948	Sterimol/L: 16.9722

Surface and Volume Properties
Accessible surface: 687.401	Positive charged surface: 457.084	Negative charged surface: 230.318	Volume: 423.625
Hydrophobic surface: 598.581	Hydrophilic surface: 88.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.