MMsINC Database Search


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MMsINC code: MMs00897416

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CCCCC(=O)NC2CCCCC2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H25N3O3/c23-17(20-14-8-2-1-3-9-14)12-6-7-13-22-18(24)15-10-4-5-11-16(15)21-19(22)25/h4-5,10-11,14H,1-3,6-9,12-13H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9392 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.76108	SlogP: 3.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0318519	Sterimol/B1: 2.57779	Sterimol/B2: 2.73372	Sterimol/B3: 4.29321
Sterimol/B4: 6.06772	Sterimol/L: 20.9595

Surface and Volume Properties
Accessible surface: 628.709	Positive charged surface: 440.157	Negative charged surface: 188.552	Volume: 336.875
Hydrophobic surface: 497.006	Hydrophilic surface: 131.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.