MMsINC Database Search


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MMsINC code: MMs01058922

Type: Neutral
Formula: C₂₅H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C25H25N5O/c1-2-23-27-22-9-6-14-26-24(22)30(23)21-12-10-19(11-13-21)25(31)29-17-15-28(16-18-29)20-7-4-3-5-8-20/h3-14H,2,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.809 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -5.60616	SlogP: 3.94527	Reactive groups: 0

Topological Properties
Globularity: 0.0602592	Sterimol/B1: 2.50909	Sterimol/B2: 3.61438	Sterimol/B3: 4.15627
Sterimol/B4: 9.08111	Sterimol/L: 18.3819

Surface and Volume Properties
Accessible surface: 704.309	Positive charged surface: 474.038	Negative charged surface: 230.271	Volume: 405.25
Hydrophobic surface: 603.898	Hydrophilic surface: 100.411

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.