MMsINC Database Search


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MMsINC code: MMs01765102

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1cccc(C)c1C)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.002 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.41984	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.166232	Sterimol/B1: 2.49012	Sterimol/B2: 4.03616	Sterimol/B3: 4.88874
Sterimol/B4: 8.63275	Sterimol/L: 15.5927

Surface and Volume Properties
Accessible surface: 640.078	Positive charged surface: 409.982	Negative charged surface: 230.096	Volume: 387.125
Hydrophobic surface: 560.997	Hydrophilic surface: 79.081

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.