MMsINC Database Search


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MMsINC code: MMs01744874

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O1CCCC1CNc1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C18H18N4O/c1-2-6-16-15(5-1)18(20-12-14-4-3-11-23-14)22-17(21-16)13-7-9-19-10-8-13/h1-2,5-10,14H,3-4,11-12H2,(H,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8546 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.36468	SlogP: 3.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0311621	Sterimol/B1: 2.46106	Sterimol/B2: 3.02851	Sterimol/B3: 3.40802
Sterimol/B4: 10.9048	Sterimol/L: 15.0343

Surface and Volume Properties
Accessible surface: 563.991	Positive charged surface: 395.517	Negative charged surface: 157.403	Volume: 299.625
Hydrophobic surface: 499.478	Hydrophilic surface: 64.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.