MMsINC Database Search


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MMsINC code: MMs03827618

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C)c1ccccc1-n1nc(c2CCNc12)Cc1ncccc1

InChI:

InChI=1/C18H18N4O/c1-23-17-8-3-2-7-16(17)22-18-14(9-11-20-18)15(21-22)12-13-6-4-5-10-19-13/h2-8,10,20H,9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.772 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.73139	SlogP: 2.83464	Reactive groups: 0

Topological Properties
Globularity: 0.113582	Sterimol/B1: 2.16023	Sterimol/B2: 3.17463	Sterimol/B3: 4.49632
Sterimol/B4: 9.75022	Sterimol/L: 14.2868

Surface and Volume Properties
Accessible surface: 566.822	Positive charged surface: 417.875	Negative charged surface: 148.947	Volume: 300.875
Hydrophobic surface: 523.625	Hydrophilic surface: 43.197

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.