MMsINC Database Search


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MMsINC code: MMs01746183

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6621 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.11259	SlogP: 3.91782	Reactive groups: 0

Topological Properties
Globularity: 0.0272665	Sterimol/B1: 1.99567	Sterimol/B2: 2.44655	Sterimol/B3: 3.1696
Sterimol/B4: 10.3277	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 582.191	Positive charged surface: 392.744	Negative charged surface: 178.598	Volume: 297.25
Hydrophobic surface: 463.324	Hydrophilic surface: 118.867

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.