MMsINC Database Search


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MMsINC code: MMs03499296

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCC)c1cc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.69 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.2617	SlogP: 3.6668	Reactive groups: 0

Topological Properties
Globularity: 0.092643	Sterimol/B1: 2.10615	Sterimol/B2: 3.85786	Sterimol/B3: 4.19387
Sterimol/B4: 9.40853	Sterimol/L: 14.9425

Surface and Volume Properties
Accessible surface: 554.06	Positive charged surface: 371.985	Negative charged surface: 177.672	Volume: 308.5
Hydrophobic surface: 422.398	Hydrophilic surface: 131.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.