MMsINC Database Search


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MMsINC code: MMs01169641

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCC)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C20H24N4O/c1-5-10-21-20(25)19-13-16(18-7-6-11-23(18)4)22-24(19)17-9-8-14(2)12-15(17)3/h6-9,11-13H,5,10H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2872 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.70242	SlogP: 3.99364	Reactive groups: 0

Topological Properties
Globularity: 0.0595255	Sterimol/B1: 2.14091	Sterimol/B2: 3.86332	Sterimol/B3: 3.91583
Sterimol/B4: 8.54345	Sterimol/L: 16.4155

Surface and Volume Properties
Accessible surface: 616.29	Positive charged surface: 396.896	Negative charged surface: 219.393	Volume: 344.75
Hydrophobic surface: 519.262	Hydrophilic surface: 97.028

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.