MMsINC Database Search


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MMsINC code: MMs00975735

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)-c1nn(c2c1cnc1c2cc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C26H23N3O/c1-3-18-10-15-24-22(16-18)26-23(17-27-24)25(19-11-13-21(14-12-19)30-4-2)28-29(26)20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.481 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.73592	SlogP: 6.20177	Reactive groups: 0

Topological Properties
Globularity: 0.0288651	Sterimol/B1: 2.29052	Sterimol/B2: 3.97693	Sterimol/B3: 4.61735
Sterimol/B4: 7.6679	Sterimol/L: 19.7852

Surface and Volume Properties
Accessible surface: 672.894	Positive charged surface: 409.847	Negative charged surface: 254.1	Volume: 395.25
Hydrophobic surface: 586.13	Hydrophilic surface: 86.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.