MMsINC Database Search


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MMsINC code: MMs00904465

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1CC

InChI:

InChI=1/C24H23N3O2/c1-3-17-8-4-6-10-21(17)27-16-26-20-14-18(12-13-22(20)27)24(28)25-15-19-9-5-7-11-23(19)29-2/h4-14,16H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.632 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.16255	SlogP: 4.79287	Reactive groups: 0

Topological Properties
Globularity: 0.125107	Sterimol/B1: 2.77487	Sterimol/B2: 3.53168	Sterimol/B3: 6.23476
Sterimol/B4: 6.85717	Sterimol/L: 16.6859

Surface and Volume Properties
Accessible surface: 680.515	Positive charged surface: 432.69	Negative charged surface: 247.825	Volume: 383.625
Hydrophobic surface: 584.82	Hydrophilic surface: 95.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.