MMsINC Database Search


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MMsINC code: MMs03043474

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cccc2)c1CCCC[NH3+]

InChI:

InChI=1/C19H22N2O/c1-22-18-12-5-3-10-16(18)19-15(9-6-7-13-20)14-8-2-4-11-17(14)21-19/h2-5,8,10-12,21H,6-7,9,13,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4395 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.22588	SlogP: 3.40807	Reactive groups: 0

Topological Properties
Globularity: 0.255653	Sterimol/B1: 2.40471	Sterimol/B2: 3.45423	Sterimol/B3: 7.47687
Sterimol/B4: 9.6348	Sterimol/L: 13.8748

Surface and Volume Properties
Accessible surface: 591.192	Positive charged surface: 437.45	Negative charged surface: 149.458	Volume: 314.875
Hydrophobic surface: 488.212	Hydrophilic surface: 102.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03043473
PUBCHEM-ZINC03690206