MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02527900

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)CCNC(=O)CN1C=Cc2c(cccc2)C1=O

InChI:

InChI=1/C21H21N3O4/c1-28-18-9-5-4-8-17(18)23-19(25)10-12-22-20(26)14-24-13-11-15-6-2-3-7-16(15)21(24)27/h2-9,11,13H,10,12,14H2,1H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.476 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -3.92129	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0293807	Sterimol/B1: 2.56307	Sterimol/B2: 3.86182	Sterimol/B3: 3.93827
Sterimol/B4: 7.0145	Sterimol/L: 21.3012

Surface and Volume Properties
Accessible surface: 676.592	Positive charged surface: 446.021	Negative charged surface: 230.572	Volume: 362.625
Hydrophobic surface: 553.312	Hydrophilic surface: 123.28

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.