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MMsINC code: MMs03020937

Type: Neutral
Formula: C₁₄H₂₃N₃O₃

SMILES:

O(CC(O)CNCCN(C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C14H23N3O3/c1-17(2)8-7-16-9-11(18)10-20-13-6-4-3-5-12(13)14(15)19/h3-6,11,16,18H,7-10H2,1-2H3,(H2,15,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2527 kcal/mol

Physical Properties
Molecular Weight: 281.356 g/mol	logS: -1.14967	SlogP: -0.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0217836	Sterimol/B1: 2.38095	Sterimol/B2: 3.90899	Sterimol/B3: 4.12772
Sterimol/B4: 5.64366	Sterimol/L: 18.1283

Surface and Volume Properties
Accessible surface: 565.978	Positive charged surface: 442.071	Negative charged surface: 123.907	Volume: 282.375
Hydrophobic surface: 410.469	Hydrophilic surface: 155.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03020938
PUBCHEM-ZINC03608422