MMsINC Database Search


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MMsINC code: MMs02277140

Type: Ionized
Formula: C₂₂H₂₄NO+

SMILES:

OC(c1ccccc1C[NH+](Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H23NO/c1-23(16-18-10-4-2-5-11-18)17-20-14-8-9-15-21(20)22(24)19-12-6-3-7-13-19/h2-15,22,24H,16-17H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.583 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -4.53876	SlogP: 3.6115	Reactive groups: 0

Topological Properties
Globularity: 0.110833	Sterimol/B1: 2.69067	Sterimol/B2: 5.06189	Sterimol/B3: 5.70253
Sterimol/B4: 6.1487	Sterimol/L: 16.127

Surface and Volume Properties
Accessible surface: 602.819	Positive charged surface: 373.091	Negative charged surface: 229.729	Volume: 346.5
Hydrophobic surface: 539.561	Hydrophilic surface: 63.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02277139
NCID-ZINC01632677