MMsINC Database Search


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

MMsINC code: MMs00080264

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C

InChI:

InChI=1/C17H20N2O/c1-11-6-7-15-14(10-11)13-4-3-5-16-17(13)19(15)9-8-18(16)12(2)20/h6-7,10,16H,3-5,8-9H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9976 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.97938	SlogP: 3.55109	Reactive groups: 0

Topological Properties
Globularity: 0.0585093	Sterimol/B1: 2.80943	Sterimol/B2: 3.75414	Sterimol/B3: 4.42007
Sterimol/B4: 5.60229	Sterimol/L: 14.6705

Surface and Volume Properties
Accessible surface: 487.261	Positive charged surface: 341.634	Negative charged surface: 140.269	Volume: 269.125
Hydrophobic surface: 455.454	Hydrophilic surface: 31.807

Pharmacophoric Properties
Hydrogen bond donors: 0	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.