MMsINC Database Search


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MMsINC code: MMs00886692

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CCC1CCCC1)CC

InChI:

InChI=1/C19H24N2O3/c1-2-24-19(23)18-17(14-9-5-6-10-15(14)20-18)21-16(22)12-11-13-7-3-4-8-13/h5-6,9-10,13,20H,2-4,7-8,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6194 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -5.42192	SlogP: 4.2535	Reactive groups: 0

Topological Properties
Globularity: 0.0271005	Sterimol/B1: 2.56165	Sterimol/B2: 2.82122	Sterimol/B3: 3.46487
Sterimol/B4: 10.6213	Sterimol/L: 17.3042

Surface and Volume Properties
Accessible surface: 624.281	Positive charged surface: 443.241	Negative charged surface: 176.401	Volume: 328.25
Hydrophobic surface: 511.3	Hydrophilic surface: 112.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.