MMsINC Database Search


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MMsINC code: MMs01071182

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCC)c1cnn(c1-n1cccc1)-c1cc(ccc1)C

InChI:

InChI=1/C18H20N4O/c1-3-9-19-17(23)16-13-20-22(15-8-6-7-14(2)12-15)18(16)21-10-4-5-11-21/h4-8,10-13H,3,9H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8971 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.16017	SlogP: 3.11122	Reactive groups: 0

Topological Properties
Globularity: 0.030036	Sterimol/B1: 2.95664	Sterimol/B2: 3.1683	Sterimol/B3: 4.20959
Sterimol/B4: 6.70401	Sterimol/L: 17.6643

Surface and Volume Properties
Accessible surface: 580.06	Positive charged surface: 368.761	Negative charged surface: 211.3	Volume: 311.5
Hydrophobic surface: 488.252	Hydrophilic surface: 91.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.