MMsINC Database Search


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MMsINC code: MMs01190427

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NCc1ccncc1)c1cnn(c1CCC)-c1cc(ccc1)C

InChI:

InChI=1/C20H22N4O/c1-3-5-19-18(20(25)22-13-16-8-10-21-11-9-16)14-23-24(19)17-7-4-6-15(2)12-17/h4,6-12,14H,3,5,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9884 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.69898	SlogP: 3.72459	Reactive groups: 0

Topological Properties
Globularity: 0.0671754	Sterimol/B1: 2.07071	Sterimol/B2: 2.81791	Sterimol/B3: 4.61448
Sterimol/B4: 8.55635	Sterimol/L: 17.8015

Surface and Volume Properties
Accessible surface: 629.721	Positive charged surface: 434.838	Negative charged surface: 194.884	Volume: 339.875
Hydrophobic surface: 536.71	Hydrophilic surface: 93.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.