MMsINC Database Search


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MMsINC code: MMs01868674

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC)C

InChI:

InChI=1/C17H20N4O/c1-4-5-8-21-17-14(16(20-21)18-12(3)22)10-13-9-11(2)6-7-15(13)19-17/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7106 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.42604	SlogP: 3.91782	Reactive groups: 0

Topological Properties
Globularity: 0.0469291	Sterimol/B1: 2.07412	Sterimol/B2: 2.26394	Sterimol/B3: 4.25504
Sterimol/B4: 11.0304	Sterimol/L: 14.9444

Surface and Volume Properties
Accessible surface: 588.316	Positive charged surface: 387.586	Negative charged surface: 189.348	Volume: 295.875
Hydrophobic surface: 479.266	Hydrophilic surface: 109.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.