MMsINC Database Search


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MMsINC code: MMs00267999

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCCN(CC)CC)cc1)C

InChI:

InChI=1/C17H25N3O4/c1-4-20(5-2)12-6-11-18-15(21)16(22)19-14-9-7-13(8-10-14)17(23)24-3/h7-10H,4-6,11-12H2,1-3H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4113 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -2.89535	SlogP: 1.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0274945	Sterimol/B1: 2.19914	Sterimol/B2: 3.72457	Sterimol/B3: 5.21336
Sterimol/B4: 5.38842	Sterimol/L: 21.1103

Surface and Volume Properties
Accessible surface: 662.744	Positive charged surface: 476.083	Negative charged surface: 186.661	Volume: 333.625
Hydrophobic surface: 474.23	Hydrophilic surface: 188.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00268000
ASINEX-ZINC02294615