MMsINC Database Search


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MMsINC code: MMs02621077

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccncc1)c1cc(C)c(cc1)C)cccc2C

InChI:

InChI=1/C25H23N3O2/c1-16-7-8-22(13-18(16)3)28(25(30)19-9-11-26-12-10-19)15-21-14-20-6-4-5-17(2)23(20)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)=214.639 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.73329	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.209896	Sterimol/B1: 2.27595	Sterimol/B2: 3.66779	Sterimol/B3: 5.09773
Sterimol/B4: 12.3201	Sterimol/L: 14.184

Surface and Volume Properties
Accessible surface: 658.582	Positive charged surface: 418.907	Negative charged surface: 239.675	Volume: 388.5
Hydrophobic surface: 562.085	Hydrophilic surface: 96.497

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.