MMsINC Database Search


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MMsINC code: MMs02312271

Type: Ionized
Formula: C₂₃H₂₄NO+

SMILES:

O=C(C(c1ccccc1)c1ccccc1)c1ccccc1C[NH+](C)C

InChI:

InChI=1/C23H23NO/c1-24(2)17-20-15-9-10-16-21(20)23(25)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22H,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.339 kcal/mol

Physical Properties
Molecular Weight: 330.451 g/mol	logS: -5.00868	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.25375	Sterimol/B1: 3.12758	Sterimol/B2: 3.50555	Sterimol/B3: 5.87606
Sterimol/B4: 7.68435	Sterimol/L: 13.0103

Surface and Volume Properties
Accessible surface: 596.605	Positive charged surface: 393.062	Negative charged surface: 203.543	Volume: 357.375
Hydrophobic surface: 543.173	Hydrophilic surface: 53.432

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:

MMs02312270
NCID-ZINC01677215