MMsINC Database Search


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

MMsINC code: MMs02236707

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O1CCN(CC1)c1c2Cc3c(-c2nc2c1cccc2)cccc3

InChI:

InChI=1/C20H18N2O/c1-2-6-15-14(5-1)13-17-19(15)21-18-8-4-3-7-16(18)20(17)22-9-11-23-12-10-22/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.351 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.74492	SlogP: 3.64257	Reactive groups: 0

Topological Properties
Globularity: 0.0882958	Sterimol/B1: 3.5777	Sterimol/B2: 3.57801	Sterimol/B3: 4.45906
Sterimol/B4: 7.57871	Sterimol/L: 13.2474

Surface and Volume Properties
Accessible surface: 532.474	Positive charged surface: 348.562	Negative charged surface: 172.823	Volume: 298.625
Hydrophobic surface: 483.448	Hydrophilic surface: 49.026

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.