MMsINC Database Search


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

MMsINC code: MMs02910108

Type: Neutral
Formula: C₂₇H₃₀N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C27H30N2/c1-19(2)18-22-14-16-23(17-15-22)20(3)27-28-25-12-8-9-13-26(25)29(27)21(4)24-10-6-5-7-11-24/h5-17,19-21H,18H2,1-4H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.249 kcal/mol

Physical Properties
Molecular Weight: 382.551 g/mol	logS: -7.6498	SlogP: 7.09137	Reactive groups: 0

Topological Properties
Globularity: 0.131344	Sterimol/B1: 3.98592	Sterimol/B2: 5.29561	Sterimol/B3: 5.34681
Sterimol/B4: 5.72418	Sterimol/L: 18.3357

Surface and Volume Properties
Accessible surface: 684.182	Positive charged surface: 419.538	Negative charged surface: 264.644	Volume: 416.125
Hydrophobic surface: 600.715	Hydrophilic surface: 83.467

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

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.