MMsINC Database Search


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MMsINC code: MMs00751540

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(CC[NH2+]Cc1ccccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H25NO/c1-15(2)18-10-9-16(3)13-19(18)21-12-11-20-14-17-7-5-4-6-8-17/h4-10,13,15,20H,11-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6362 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.61054	SlogP: 3.52722	Reactive groups: 0

Topological Properties
Globularity: 0.113233	Sterimol/B1: 3.11821	Sterimol/B2: 4.12102	Sterimol/B3: 4.78558
Sterimol/B4: 6.44281	Sterimol/L: 15.0793

Surface and Volume Properties
Accessible surface: 560.613	Positive charged surface: 394.926	Negative charged surface: 165.687	Volume: 321.25
Hydrophobic surface: 508.051	Hydrophilic surface: 52.562

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:

MMs00751539
CHEMBRIDGE-ZINC03003610