MMsINC Database Search


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MMsINC code: MMs03256890

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ncc(cc2)C)c1C

InChI:

InChI=1/C24H21N3O2/c1-15-8-13-21(25-14-15)27-24(28)22-16(2)23(17-9-11-18(29-3)12-10-17)26-20-7-5-4-6-19(20)22/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.692 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.76303	SlogP: 5.17454	Reactive groups: 0

Topological Properties
Globularity: 0.0396577	Sterimol/B1: 2.57294	Sterimol/B2: 3.22632	Sterimol/B3: 4.35984
Sterimol/B4: 9.62203	Sterimol/L: 19.8959

Surface and Volume Properties
Accessible surface: 676.712	Positive charged surface: 423.05	Negative charged surface: 246.415	Volume: 376.125
Hydrophobic surface: 605.814	Hydrophilic surface: 70.898

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.