MMsINC Database Search


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MMsINC code: MMs02476588

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(C(CC[NH+](C)C)c1ccccc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2/c1-15-9-11-17(12-10-15)19(21)22-18(13-14-20(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5848 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.0837	SlogP: 2.52322	Reactive groups: 0

Topological Properties
Globularity: 0.138321	Sterimol/B1: 3.19363	Sterimol/B2: 4.33026	Sterimol/B3: 6.08638
Sterimol/B4: 7.31323	Sterimol/L: 13.6928

Surface and Volume Properties
Accessible surface: 596.87	Positive charged surface: 408.039	Negative charged surface: 188.831	Volume: 322.125
Hydrophobic surface: 518.102	Hydrophilic surface: 78.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02476587
NCID-ZINC05573055