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MMsINC code: MMs00472566

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(C(=O)C(NC(=O)N1CCN(CC1)Cc1ccccc1)C)C

InChI:

InChI=1/C16H23N3O3/c1-13(15(20)22-2)17-16(21)19-10-8-18(9-11-19)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9809 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.04835	SlogP: 1.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0631021	Sterimol/B1: 2.1466	Sterimol/B2: 3.96848	Sterimol/B3: 4.98471
Sterimol/B4: 5.635	Sterimol/L: 17.2653

Surface and Volume Properties
Accessible surface: 580.115	Positive charged surface: 430.702	Negative charged surface: 149.414	Volume: 304
Hydrophobic surface: 485.89	Hydrophilic surface: 94.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00472567
AURORAFEINCHEMIE-ZINC05163782