MMsINC Database Search


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MMsINC code: MMs01731222

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1)C

InChI:

InChI=1/C20H20N4O/c1-15(25)23-11-13-24(14-12-23)20-21-18-10-6-5-9-17(18)19(22-20)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.483 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.28153	SlogP: 2.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0462064	Sterimol/B1: 2.31065	Sterimol/B2: 4.52724	Sterimol/B3: 4.68758
Sterimol/B4: 7.69777	Sterimol/L: 16.0552

Surface and Volume Properties
Accessible surface: 589.217	Positive charged surface: 372.383	Negative charged surface: 208.587	Volume: 327.125
Hydrophobic surface: 509.544	Hydrophilic surface: 79.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.