MMsINC Database Search


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MMsINC code: MMs00640737

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O=C1N(c2c(cc(cc2C)C)C)C(=O)c2c1cc(cc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C24H21N3O3/c1-14-9-15(2)21(16(3)10-14)27-23(29)19-7-6-18(11-20(19)24(27)30)22(28)26-13-17-5-4-8-25-12-17/h4-12H,13H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.905 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.20934	SlogP: 4.00386	Reactive groups: 0

Topological Properties
Globularity: 0.0433921	Sterimol/B1: 3.98733	Sterimol/B2: 4.38828	Sterimol/B3: 4.66029
Sterimol/B4: 4.82396	Sterimol/L: 21.454

Surface and Volume Properties
Accessible surface: 685.207	Positive charged surface: 405.303	Negative charged surface: 279.904	Volume: 382.75
Hydrophobic surface: 563.745	Hydrophilic surface: 121.462

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.