MMsINC Database Search


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MMsINC code: MMs00992962

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(NCCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C26H28N4O/c1-18-23(14-15-24(31)27-17-16-21-10-6-4-7-11-21)19(2)28-26-25(18)20(3)29-30(26)22-12-8-5-9-13-22/h4-13H,14-17H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.948 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.38398	SlogP: 4.6372	Reactive groups: 0

Topological Properties
Globularity: 0.0326134	Sterimol/B1: 2.70881	Sterimol/B2: 3.17804	Sterimol/B3: 4.67776
Sterimol/B4: 7.62375	Sterimol/L: 22.8692

Surface and Volume Properties
Accessible surface: 750.293	Positive charged surface: 450.475	Negative charged surface: 293.761	Volume: 421.875
Hydrophobic surface: 690.166	Hydrophilic surface: 60.127

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.