MMsINC Database Search


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MMsINC code: MMs03241615

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

OC(c1n(c2c(cccc2)c1Cn1nnc2c1cccc2)C)c1cccnc1

InChI:

InChI=1/C22H19N5O/c1-26-19-10-4-2-8-16(19)17(21(26)22(28)15-7-6-12-23-13-15)14-27-20-11-5-3-9-18(20)24-25-27/h2-13,22,28H,14H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.159 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -3.43618	SlogP: 4.1691	Reactive groups: 0

Topological Properties
Globularity: 0.161107	Sterimol/B1: 2.51997	Sterimol/B2: 5.17491	Sterimol/B3: 6.05053
Sterimol/B4: 6.32297	Sterimol/L: 16.1991

Surface and Volume Properties
Accessible surface: 586.791	Positive charged surface: 329.715	Negative charged surface: 252.312	Volume: 354
Hydrophobic surface: 480.157	Hydrophilic surface: 106.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.