MMsINC Database Search


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MMsINC code: MMs03959585

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.038 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.87247	SlogP: 2.95992	Reactive groups: 0

Topological Properties
Globularity: 0.070594	Sterimol/B1: 1.98277	Sterimol/B2: 3.39227	Sterimol/B3: 4.0865
Sterimol/B4: 8.52848	Sterimol/L: 17.4691

Surface and Volume Properties
Accessible surface: 603.808	Positive charged surface: 404.534	Negative charged surface: 193.96	Volume: 333.875
Hydrophobic surface: 559.042	Hydrophilic surface: 44.766

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.