MMsINC Database Search


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

MMsINC code: MMs02845441

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=CNC(C)c1cc2c3c(n(c2cc1)CCC)cccc3

InChI:

InChI=1/C18H20N2O/c1-3-10-20-17-7-5-4-6-15(17)16-11-14(8-9-18(16)20)13(2)19-12-21/h4-9,11-13H,3,10H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4033 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.31407	SlogP: 4.3734	Reactive groups: 0

Topological Properties
Globularity: 0.0655042	Sterimol/B1: 2.26004	Sterimol/B2: 3.40994	Sterimol/B3: 3.7408
Sterimol/B4: 9.48133	Sterimol/L: 14.5405

Surface and Volume Properties
Accessible surface: 531.799	Positive charged surface: 333.276	Negative charged surface: 187.869	Volume: 293.625
Hydrophobic surface: 414.583	Hydrophilic surface: 117.216

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.