MMsINC Database Search


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MMsINC code: MMs01748722

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc2nc3c(nc2n1CCC(C)C)cccc3

InChI:

InChI=1/C21H22N4O/c1-14(2)12-13-25-20(15-8-10-16(26-3)11-9-15)24-19-21(25)23-18-7-5-4-6-17(18)22-19/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.675 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -7.76737	SlogP: 4.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0317162	Sterimol/B1: 2.34982	Sterimol/B2: 2.4421	Sterimol/B3: 4.0568
Sterimol/B4: 9.56317	Sterimol/L: 17.9897

Surface and Volume Properties
Accessible surface: 617.508	Positive charged surface: 410.349	Negative charged surface: 207.159	Volume: 346.125
Hydrophobic surface: 506.124	Hydrophilic surface: 111.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.