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MMsINC code: MMs00453342

Type: Ionized
Formula: C₁₇H₂₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccc(cc1)CCCC)CC(C)C

InChI:

InChI=1/C17H26N2O3/c1-4-5-6-13-7-9-14(10-8-13)18-17(22)19-15(16(20)21)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,21)(H2,18,19,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7262 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -5.26348	SlogP: 2.31527	Reactive groups: 0

Topological Properties
Globularity: 0.0506028	Sterimol/B1: 2.48273	Sterimol/B2: 4.45837	Sterimol/B3: 4.89493
Sterimol/B4: 5.28936	Sterimol/L: 18.5131

Surface and Volume Properties
Accessible surface: 612.786	Positive charged surface: 398.681	Negative charged surface: 214.105	Volume: 317.625
Hydrophobic surface: 427.4	Hydrophilic surface: 185.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00453341
AURORAFEINCHEMIE-ZINC02421525