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MMsINC code: MMs01222203

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

Oc1c2ncccc2ccc1C(N1CCN(CC1)C)c1cccnc1

InChI:

InChI=1/C20H22N4O/c1-23-10-12-24(13-11-23)19(16-5-2-8-21-14-16)17-7-6-15-4-3-9-22-18(15)20(17)25/h2-9,14,19,25H,10-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.409 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.03941	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.134967	Sterimol/B1: 2.41884	Sterimol/B2: 3.91883	Sterimol/B3: 4.01696
Sterimol/B4: 9.27374	Sterimol/L: 15.4868

Surface and Volume Properties
Accessible surface: 571.074	Positive charged surface: 445.179	Negative charged surface: 120.89	Volume: 332.25
Hydrophobic surface: 499.781	Hydrophilic surface: 71.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01222204
ENAMINE-ZINC00038287