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MMsINC code: MMs03144130

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1C(C(=O)C)C(N(CCN2CCNCC2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H25N3O3/c1-13-3-5-15(6-4-13)17-16(14(2)23)18(24)19(25)22(17)12-11-21-9-7-20-8-10-21/h3-6,16-17,20H,7-12H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5148 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -2.28799	SlogP: 0.65332	Reactive groups: 0

Topological Properties
Globularity: 0.144509	Sterimol/B1: 2.12048	Sterimol/B2: 3.35745	Sterimol/B3: 4.56038
Sterimol/B4: 9.6458	Sterimol/L: 15.2325

Surface and Volume Properties
Accessible surface: 592.627	Positive charged surface: 404.089	Negative charged surface: 188.538	Volume: 335.875
Hydrophobic surface: 451.005	Hydrophilic surface: 141.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03144131
PUBCHEM-ZINC04637701