MMsINC Database Search


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MMsINC code: MMs02915283

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H28N2O2/c1-16(2)18-7-4-17(5-8-18)6-9-19(22)20-10-3-11-21-12-14-23-15-13-21/h4-9,16H,3,10-15H2,1-2H3,(H,20,22)/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9876 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.90794	SlogP: 1.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0383639	Sterimol/B1: 2.73095	Sterimol/B2: 2.98633	Sterimol/B3: 4.78381
Sterimol/B4: 6.28641	Sterimol/L: 21.1859

Surface and Volume Properties
Accessible surface: 653.562	Positive charged surface: 498.145	Negative charged surface: 155.417	Volume: 344.875
Hydrophobic surface: 526.92	Hydrophilic surface: 126.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02915282
PUBCHEM-ZINC02745047