MMsINC Database Search


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MMsINC code: MMs01222201

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.117 kcal/mol

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

Topological Properties
Globularity: 0.125017	Sterimol/B1: 2.4188	Sterimol/B2: 3.65568	Sterimol/B3: 3.96715
Sterimol/B4: 9.20218	Sterimol/L: 15.4751

Surface and Volume Properties
Accessible surface: 571.539	Positive charged surface: 441.596	Negative charged surface: 124.198	Volume: 332.125
Hydrophobic surface: 502.546	Hydrophilic surface: 68.993

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

MMs01222202
ENAMINE-ZINC00038286