MMsINC Database Search


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MMsINC code: MMs01177203

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C24H21N3O2/c1-16-5-10-22-20(12-16)21(24(28)26-15-17-4-3-11-25-14-17)13-23(27-22)18-6-8-19(29-2)9-7-18/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)=108.451 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.54879	SlogP: 4.81022	Reactive groups: 0

Topological Properties
Globularity: 0.0350285	Sterimol/B1: 3.47896	Sterimol/B2: 3.73799	Sterimol/B3: 6.07127
Sterimol/B4: 8.71514	Sterimol/L: 17.145

Surface and Volume Properties
Accessible surface: 686.799	Positive charged surface: 439.378	Negative charged surface: 236.237	Volume: 376.25
Hydrophobic surface: 604.25	Hydrophilic surface: 82.549

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.