MMsINC Database Search


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MMsINC code: MMs01183938

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)CCc1ccccc1)c1nc2c(cc1)cncc2

InChI:

InChI=1/C21H19N5O/c27-21(19-7-6-17-14-22-10-8-18(17)25-19)26(15-20-23-11-12-24-20)13-9-16-4-2-1-3-5-16/h1-8,10-12,14H,9,13,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.019 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -2.94165	SlogP: 3.50437	Reactive groups: 0

Topological Properties
Globularity: 0.0547011	Sterimol/B1: 3.28853	Sterimol/B2: 3.42927	Sterimol/B3: 4.83784
Sterimol/B4: 6.40789	Sterimol/L: 17.6384

Surface and Volume Properties
Accessible surface: 604.63	Positive charged surface: 392.958	Negative charged surface: 206.971	Volume: 345.75
Hydrophobic surface: 507.694	Hydrophilic surface: 96.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.