MMsINC Database Search


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MMsINC code: MMs02307584

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

OC(C(NCC[NH2+]Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O/c26-23(21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)25-17-16-24-18-19-10-4-1-5-11-19/h1-15,22-26H,16-18H2/p+1/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0161 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -4.20119	SlogP: 3.2719	Reactive groups: 0

Topological Properties
Globularity: 0.102066	Sterimol/B1: 2.96549	Sterimol/B2: 5.13967	Sterimol/B3: 6.89069
Sterimol/B4: 7.0503	Sterimol/L: 15.746

Surface and Volume Properties
Accessible surface: 680.654	Positive charged surface: 421.859	Negative charged surface: 258.795	Volume: 375.25
Hydrophobic surface: 612.793	Hydrophilic surface: 67.861

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

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:

MMs02307583
NCID-ZINC01671561