MMsINC Database Search


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MMsINC code: MMs01764208

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1ccc(cc1)C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.586 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.57282	SlogP: 4.38094	Reactive groups: 0

Topological Properties
Globularity: 0.10763	Sterimol/B1: 2.39019	Sterimol/B2: 2.70716	Sterimol/B3: 5.49736
Sterimol/B4: 9.31295	Sterimol/L: 16.648

Surface and Volume Properties
Accessible surface: 629.681	Positive charged surface: 408.562	Negative charged surface: 221.119	Volume: 370.375
Hydrophobic surface: 539.242	Hydrophilic surface: 90.439

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.