MMsINC Database Search


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MMsINC code: MMs02983481

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CCNC(=O)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C24H21N3O2/c1-29-15-14-25-24(28)19-12-13-20-21(16-19)27-23(18-10-6-3-7-11-18)22(26-20)17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.444 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.76321	SlogP: 4.34	Reactive groups: 0

Topological Properties
Globularity: 0.0219285	Sterimol/B1: 2.70926	Sterimol/B2: 3.79261	Sterimol/B3: 4.28244
Sterimol/B4: 7.20809	Sterimol/L: 19.2135

Surface and Volume Properties
Accessible surface: 678.221	Positive charged surface: 441.163	Negative charged surface: 232.044	Volume: 376.875
Hydrophobic surface: 591.738	Hydrophilic surface: 86.483

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.