MMsINC Database Search


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MMsINC code: MMs00975698

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1cc(OC)ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C26H23N3O2/c1-4-31-21-12-13-24-22(15-21)26-23(16-27-24)25(18-6-5-7-20(14-18)30-3)28-29(26)19-10-8-17(2)9-11-19/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.111 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -7.27108	SlogP: 5.95642	Reactive groups: 0

Topological Properties
Globularity: 0.027477	Sterimol/B1: 2.50679	Sterimol/B2: 3.67957	Sterimol/B3: 4.95319
Sterimol/B4: 8.25341	Sterimol/L: 19.7384

Surface and Volume Properties
Accessible surface: 707.158	Positive charged surface: 458.478	Negative charged surface: 239.738	Volume: 403.5
Hydrophobic surface: 630.051	Hydrophilic surface: 77.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.