MMsINC Database Search


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MMsINC code: MMs00644560

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)Cc1cccnc1)cccc2C

InChI:

InChI=1/C25H23N3O2/c1-17-7-3-4-11-22(17)25(30)28(15-19-9-6-12-26-14-19)16-21-13-20-10-5-8-18(2)23(20)27-24(21)29/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.314 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.20341	SlogP: 4.64294	Reactive groups: 0

Topological Properties
Globularity: 0.12123	Sterimol/B1: 2.29779	Sterimol/B2: 3.30628	Sterimol/B3: 6.47495
Sterimol/B4: 8.22723	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 649.508	Positive charged surface: 402.473	Negative charged surface: 247.035	Volume: 392
Hydrophobic surface: 567.753	Hydrophilic surface: 81.755

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.