MMsINC Database Search


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MMsINC code: MMs03052234

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)-c2nccnc2)cc1

InChI:

InChI=1/C22H19N5O/c1-2-4-16(5-3-1)15-28-18-8-6-17(7-9-18)27-22-19(10-11-25-22)21(26-27)20-14-23-12-13-24-20/h1-9,12-14,25H,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.646 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -3.49636	SlogP: 4.14267	Reactive groups: 0

Topological Properties
Globularity: 0.0262031	Sterimol/B1: 3.19724	Sterimol/B2: 3.52073	Sterimol/B3: 4.35799
Sterimol/B4: 6.35229	Sterimol/L: 21.1102

Surface and Volume Properties
Accessible surface: 670.605	Positive charged surface: 462.664	Negative charged surface: 207.941	Volume: 360
Hydrophobic surface: 577.933	Hydrophilic surface: 92.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.