MMsINC Database Search


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MMsINC code: MMs03045146

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)-c1nccnc1

InChI:

InChI=1/C19H21N5O/c1-2-25-17-9-4-3-8-16(17)24-19-14(7-5-6-10-22-19)18(23-24)15-13-20-11-12-21-15/h3-4,8-9,11-13,22H,2,5-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.396 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -2.45921	SlogP: 3.47617	Reactive groups: 0

Topological Properties
Globularity: 0.0427579	Sterimol/B1: 3.00359	Sterimol/B2: 3.2283	Sterimol/B3: 4.11924
Sterimol/B4: 8.89982	Sterimol/L: 12.6324

Surface and Volume Properties
Accessible surface: 571.043	Positive charged surface: 430.999	Negative charged surface: 140.044	Volume: 326.5
Hydrophobic surface: 490.147	Hydrophilic surface: 80.896

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.