MMsINC Database Search


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MMsINC code: MMs00263406

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(C(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)CCC[NH+](C)C

InChI:

InChI=1/C23H28N2O2/c1-17-18(2)25(16-19-9-6-5-7-10-19)22-12-11-20(15-21(17)22)23(26)27-14-8-13-24(3)4/h5-7,9-12,15H,8,13-14,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7332 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.26755	SlogP: 3.26424	Reactive groups: 0

Topological Properties
Globularity: 0.0414708	Sterimol/B1: 2.17508	Sterimol/B2: 3.2883	Sterimol/B3: 4.33098
Sterimol/B4: 9.15528	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 696.809	Positive charged surface: 494.395	Negative charged surface: 197.442	Volume: 390.5
Hydrophobic surface: 590	Hydrophilic surface: 106.809

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

Parent related molecule:

MMs00263405
ASINEX-ZINC02075020