MMsINC Database Search


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MMsINC code: MMs02939261

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)CC(NCCN(C)C)C(O)=O

InChI:

InChI=1/C15H23N3O4/c1-18(2)9-8-16-12(15(20)21)10-14(19)17-11-6-4-5-7-13(11)22-3/h4-7,12,16H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9963 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.17994	SlogP: 0.6282	Reactive groups: 0

Topological Properties
Globularity: 0.09038	Sterimol/B1: 2.13838	Sterimol/B2: 3.51862	Sterimol/B3: 4.94595
Sterimol/B4: 9.33972	Sterimol/L: 16.0312

Surface and Volume Properties
Accessible surface: 593.679	Positive charged surface: 468.419	Negative charged surface: 125.26	Volume: 302.25
Hydrophobic surface: 457.469	Hydrophilic surface: 136.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.