MMsINC Database Search


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MMsINC code: MMs01144468

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)c1ccncc1

InChI:

InChI=1/C24H21N3O2/c1-2-29-20-6-3-17(4-7-20)21-8-5-19(23-16-26-14-11-22(21)23)15-27-24(28)18-9-12-25-13-10-18/h3-14,16H,2,15H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.727 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.46448	SlogP: 4.8919	Reactive groups: 0

Topological Properties
Globularity: 0.0672307	Sterimol/B1: 3.19111	Sterimol/B2: 3.87357	Sterimol/B3: 5.66109
Sterimol/B4: 6.00249	Sterimol/L: 21.1602

Surface and Volume Properties
Accessible surface: 676.5	Positive charged surface: 450.238	Negative charged surface: 213.963	Volume: 375.625
Hydrophobic surface: 570.615	Hydrophilic surface: 105.885

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.