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MMsINC code: MMs01060081

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C26H27N5O/c1-19-20(2)31(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(32)29-13-15-30(16-14-29)26-27-11-6-12-28-26/h3-12,17H,13-16,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.332 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -5.22588	SlogP: 4.32524	Reactive groups: 0

Topological Properties
Globularity: 0.146535	Sterimol/B1: 2.29444	Sterimol/B2: 2.54876	Sterimol/B3: 7.41023
Sterimol/B4: 9.11302	Sterimol/L: 16.7443

Surface and Volume Properties
Accessible surface: 710.275	Positive charged surface: 489.046	Negative charged surface: 216.582	Volume: 425.125
Hydrophobic surface: 629.508	Hydrophilic surface: 80.767

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.