MMsINC Database Search


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

MMsINC code: MMs01877768

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

o1cccc1CCC(Nc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C21H20N2O/c1-15(12-13-16-7-6-14-24-16)22-21-17-8-2-4-10-19(17)23-20-11-5-3-9-18(20)21/h2-11,14-15H,12-13H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.904 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.72648	SlogP: 5.41417	Reactive groups: 0

Topological Properties
Globularity: 0.0659811	Sterimol/B1: 2.4147	Sterimol/B2: 3.38186	Sterimol/B3: 5.15386
Sterimol/B4: 8.70531	Sterimol/L: 16.1387

Surface and Volume Properties
Accessible surface: 560.4	Positive charged surface: 311.649	Negative charged surface: 243.176	Volume: 319.875
Hydrophobic surface: 497.023	Hydrophilic surface: 63.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.