MMsINC Database Search


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MMsINC code: MMs01746203

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O1CCCC1CNc1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C18H18N4O/c1-2-8-15-14(7-1)17(20-12-13-6-5-11-23-13)22-18(21-15)16-9-3-4-10-19-16/h1-4,7-10,13H,5-6,11-12H2,(H,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8274 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.33348	SlogP: 3.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0244219	Sterimol/B1: 2.45277	Sterimol/B2: 3.04589	Sterimol/B3: 3.35661
Sterimol/B4: 10.718	Sterimol/L: 15.4048

Surface and Volume Properties
Accessible surface: 571.887	Positive charged surface: 393.787	Negative charged surface: 172.564	Volume: 302.5
Hydrophobic surface: 504.869	Hydrophilic surface: 67.018

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.