MMsINC Database Search


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

PUBCHEM-ZINC02005367

MMsINC code: MMs02845755

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

O(C(c1cc2CCCCCc2cc1)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C22H29NO/c1-23(2)15-16-24-22(19-10-6-4-7-11-19)21-14-13-18-9-5-3-8-12-20(18)17-21/h4,6-7,10-11,13-14,17,22H,3,5,8-9,12,15-16H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -5.53394	SlogP: 3.30144	Reactive groups: 0

Topological Properties
Globularity: 0.144257	Sterimol/B1: 2.38277	Sterimol/B2: 2.93413	Sterimol/B3: 5.1429
Sterimol/B4: 10.3405	Sterimol/L: 15.4233

Surface and Volume Properties
Accessible surface: 628.425	Positive charged surface: 488.47	Negative charged surface: 139.954	Volume: 362.25
Hydrophobic surface: 581.191	Hydrophilic surface: 47.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02845754
PUBCHEM-ZINC02005367