MMsINC Database Search


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MMsINC code: MMs01030378

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ncccc1)Cc1ccc(cc1)C=C

InChI:

InChI=1/C25H23N3O2/c1-2-18-10-12-19(13-11-18)17-28-23-9-4-3-8-21(23)22(24(28)25(29)30)16-26-15-20-7-5-6-14-27-20/h2-14,26H,1,15-17H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5824 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -4.95888	SlogP: 5.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0632813	Sterimol/B1: 2.55978	Sterimol/B2: 4.43344	Sterimol/B3: 5.33251
Sterimol/B4: 6.95267	Sterimol/L: 20.3129

Surface and Volume Properties
Accessible surface: 688.775	Positive charged surface: 408.386	Negative charged surface: 275.876	Volume: 395.875
Hydrophobic surface: 540.19	Hydrophilic surface: 148.585

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.