MMsINC Database Search


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MMsINC code: MMs01132885

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C(N(CCC(=O)NCc1cccnc1)CCC)c1nccnc1

InChI:

InChI=1/C17H21N5O2/c1-2-9-22(17(24)15-13-19-7-8-20-15)10-5-16(23)21-12-14-4-3-6-18-11-14/h3-4,6-8,11,13H,2,5,9-10,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3016 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -0.15489	SlogP: 1.6967	Reactive groups: 0

Topological Properties
Globularity: 0.0586558	Sterimol/B1: 2.34355	Sterimol/B2: 3.11569	Sterimol/B3: 3.80906
Sterimol/B4: 9.51837	Sterimol/L: 16.8498

Surface and Volume Properties
Accessible surface: 597.679	Positive charged surface: 453.911	Negative charged surface: 143.767	Volume: 319.625
Hydrophobic surface: 462.557	Hydrophilic surface: 135.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.