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MMsINC code: MMs01030240

Type: Neutral
Formula: C₂₅H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C25H25N5O/c1-20-23(25(31)29-18-16-27(17-19-29)21-10-4-2-5-11-21)24(28-14-8-9-15-28)30(26-20)22-12-6-3-7-13-22/h2-15H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.259 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -4.23526	SlogP: 3.93382	Reactive groups: 0

Topological Properties
Globularity: 0.11058	Sterimol/B1: 2.52442	Sterimol/B2: 3.7332	Sterimol/B3: 7.0787
Sterimol/B4: 7.55867	Sterimol/L: 18.8115

Surface and Volume Properties
Accessible surface: 675.954	Positive charged surface: 407.615	Negative charged surface: 268.339	Volume: 409.125
Hydrophobic surface: 616.705	Hydrophilic surface: 59.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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.