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MMsINC code: MMs03213975

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

OC(=O)c1ccccc1C(=O)NCCN(CCNC(=O)C=C)CO

InChI:

InChI=1/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.202 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -1.57006	SlogP: -0.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0589924	Sterimol/B1: 2.29083	Sterimol/B2: 4.85076	Sterimol/B3: 4.89656
Sterimol/B4: 6.036	Sterimol/L: 20.4206

Surface and Volume Properties
Accessible surface: 624.164	Positive charged surface: 401.529	Negative charged surface: 222.635	Volume: 315.5
Hydrophobic surface: 362.358	Hydrophilic surface: 261.806

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03213976
PUBCHEM-ZINC05157530