MMsINC Database Search


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

MMsINC code: MMs00709154

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(N1c2c(CC1C)cccc2)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C17H25N3O/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3991 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.2395	SlogP: 0.18457	Reactive groups: 0

Topological Properties
Globularity: 0.0799057	Sterimol/B1: 2.15621	Sterimol/B2: 4.59027	Sterimol/B3: 5.04659
Sterimol/B4: 5.53448	Sterimol/L: 16.373

Surface and Volume Properties
Accessible surface: 558.517	Positive charged surface: 424.045	Negative charged surface: 134.473	Volume: 308.75
Hydrophobic surface: 467.449	Hydrophilic surface: 91.068

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

Parent related molecule:

MMs00709153
CHEMBRIDGE-ZINC02440775