MMsINC Database Search


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MMsINC code: MMs01178754

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(N(Cc1nccn1C)C1CC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H20N4O/c1-20-10-9-19-17(20)12-22(13-7-8-13)18(23)15-11-21(2)16-6-4-3-5-14(15)16/h3-6,9-11,13H,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.358 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.25926	SlogP: 3.7014	Reactive groups: 0

Topological Properties
Globularity: 0.138507	Sterimol/B1: 2.32556	Sterimol/B2: 2.38291	Sterimol/B3: 5.74679
Sterimol/B4: 9.10517	Sterimol/L: 12.7382

Surface and Volume Properties
Accessible surface: 532.801	Positive charged surface: 378.157	Negative charged surface: 149.277	Volume: 310.5
Hydrophobic surface: 452.809	Hydrophilic surface: 79.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.