MMsINC Database Search


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MMsINC code: MMs00396395

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O(C)c1ccccc1N1C(=O)C(N2CCN(CC2)c2ncccn2)CC1=O

InChI:

InChI=1/C19H21N5O3/c1-27-16-6-3-2-5-14(16)24-17(25)13-15(18(24)26)22-9-11-23(12-10-22)19-20-7-4-8-21-19/h2-8,15H,9-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.247 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -3.22251	SlogP: 0.9393	Reactive groups: 0

Topological Properties
Globularity: 0.0618802	Sterimol/B1: 2.26026	Sterimol/B2: 3.19585	Sterimol/B3: 5.5073
Sterimol/B4: 6.45611	Sterimol/L: 18.1246

Surface and Volume Properties
Accessible surface: 622.411	Positive charged surface: 464.885	Negative charged surface: 157.526	Volume: 341
Hydrophobic surface: 524.457	Hydrophilic surface: 97.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.