MMsINC Database Search


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MMsINC code: MMs02296229

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(NN=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C26H27N5O/c1-30(2)21-13-9-18(10-14-21)25(19-11-15-22(16-12-19)31(3)4)28-29-26(32)24-17-20-7-5-6-8-23(20)27-24/h5-17,27H,1-4H3,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.411 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -5.90249	SlogP: 4.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0209086	Sterimol/B1: 2.52949	Sterimol/B2: 3.18648	Sterimol/B3: 4.16121
Sterimol/B4: 10.789	Sterimol/L: 20.4025

Surface and Volume Properties
Accessible surface: 747.963	Positive charged surface: 511.736	Negative charged surface: 230.799	Volume: 426.75
Hydrophobic surface: 678.829	Hydrophilic surface: 69.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.