MMsINC Database Search


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MMsINC code: MMs02361553

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)CC[NH2+]C(C)C

InChI:

InChI=1/C19H23NO2/c1-15(2)20-13-12-19(21)17-8-10-18(11-9-17)22-14-16-6-4-3-5-7-16/h3-11,15,20H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8542 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.78696	SlogP: 3.0766	Reactive groups: 0

Topological Properties
Globularity: 0.0290817	Sterimol/B1: 2.11449	Sterimol/B2: 3.19903	Sterimol/B3: 3.98528
Sterimol/B4: 6.01369	Sterimol/L: 21.1968

Surface and Volume Properties
Accessible surface: 614.645	Positive charged surface: 401.713	Negative charged surface: 212.931	Volume: 323
Hydrophobic surface: 514.029	Hydrophilic surface: 100.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02361552
NCID-ZINC01748805