MMsINC Database Search


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MMsINC code: MMs01939568

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(NC(=O)CCCCCN2C=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C21H23N3O3/c1-27-17-9-7-8-16(14-17)23-20(25)12-3-2-6-13-24-15-22-19-11-5-4-10-18(19)21(24)26/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.671 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.51578	SlogP: 4.0099	Reactive groups: 0

Topological Properties
Globularity: 0.0280349	Sterimol/B1: 3.19135	Sterimol/B2: 4.07911	Sterimol/B3: 4.45686
Sterimol/B4: 4.65763	Sterimol/L: 23.2455

Surface and Volume Properties
Accessible surface: 670.853	Positive charged surface: 464.348	Negative charged surface: 206.505	Volume: 358
Hydrophobic surface: 554.118	Hydrophilic surface: 116.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.