MMsINC Database Search


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MMsINC code: MMs01058872

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1CCCC1CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C18H18N4O2/c23-18(20-11-15-3-2-10-24-15)13-5-7-14(8-6-13)22-12-21-16-4-1-9-19-17(16)22/h1,4-9,12,15H,2-3,10-11H2,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7487 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.34252	SlogP: 2.3293	Reactive groups: 0

Topological Properties
Globularity: 0.0379472	Sterimol/B1: 2.46484	Sterimol/B2: 2.64344	Sterimol/B3: 4.469
Sterimol/B4: 6.88713	Sterimol/L: 18.711

Surface and Volume Properties
Accessible surface: 587.747	Positive charged surface: 409.785	Negative charged surface: 177.962	Volume: 310.25
Hydrophobic surface: 500.955	Hydrophilic surface: 86.792

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.