MMsINC Database Search


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MMsINC code: MMs01206512

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(NCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C)C1CC1

InChI:

InChI=1/C21H22N4O/c1-14-6-8-15(9-7-14)19-24-18-5-3-2-4-17(18)20(25-19)22-12-13-23-21(26)16-10-11-16/h2-9,16H,10-13H2,1H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0011 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.88315	SlogP: 3.54332	Reactive groups: 0

Topological Properties
Globularity: 0.0142541	Sterimol/B1: 2.1742	Sterimol/B2: 2.51975	Sterimol/B3: 3.2893
Sterimol/B4: 12.542	Sterimol/L: 17.2885

Surface and Volume Properties
Accessible surface: 660.177	Positive charged surface: 403.046	Negative charged surface: 246.51	Volume: 350.625
Hydrophobic surface: 531.039	Hydrophilic surface: 129.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.