MMsINC Database Search


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MMsINC code: MMs02773069

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H23N5O/c1-18-22(24(31)29-14-16-30(17-15-29)25-26-12-7-13-27-25)20-10-5-6-11-21(20)28-23(18)19-8-3-2-4-9-19/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.312 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -5.9444	SlogP: 3.96262	Reactive groups: 0

Topological Properties
Globularity: 0.103795	Sterimol/B1: 3.25805	Sterimol/B2: 3.62691	Sterimol/B3: 6.04743
Sterimol/B4: 8.57844	Sterimol/L: 18.9135

Surface and Volume Properties
Accessible surface: 671.167	Positive charged surface: 447.702	Negative charged surface: 218.936	Volume: 398.375
Hydrophobic surface: 597.907	Hydrophilic surface: 73.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.