MMsINC Database Search


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MMsINC code: MMs02534345

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C1NC(=O)N=C(NCCc2c3c([nH]c2)cccc3)C1(CC)CC

InChI:

InChI=1/C18H22N4O2/c1-3-18(4-2)15(21-17(24)22-16(18)23)19-10-9-12-11-20-14-8-6-5-7-13(12)14/h5-8,11,20H,3-4,9-10H2,1-2H3,(H2,19,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7407 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.05773	SlogP: 2.75467	Reactive groups: 0

Topological Properties
Globularity: 0.101638	Sterimol/B1: 2.4131	Sterimol/B2: 3.63657	Sterimol/B3: 5.26529
Sterimol/B4: 7.11916	Sterimol/L: 15.6973

Surface and Volume Properties
Accessible surface: 576.539	Positive charged surface: 350.174	Negative charged surface: 222.136	Volume: 317.5
Hydrophobic surface: 376.865	Hydrophilic surface: 199.674

Pharmacophoric Properties
Hydrogen bond donors: 3	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.