MMsINC Database Search


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MMsINC code: MMs00224551

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)CC)cc2)C

InChI:

InChI=1/C25H23N3O2/c1-3-24(29)27-21-13-14-23-22(15-21)25(30)28(17(2)26-23)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.038 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.69832	SlogP: 5.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0742123	Sterimol/B1: 2.15923	Sterimol/B2: 4.00627	Sterimol/B3: 4.34746
Sterimol/B4: 10.4396	Sterimol/L: 17.8545

Surface and Volume Properties
Accessible surface: 691.302	Positive charged surface: 398.901	Negative charged surface: 281.461	Volume: 391.5
Hydrophobic surface: 575.807	Hydrophilic surface: 115.495

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.