MMsINC Database Search


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MMsINC code: MMs01942053

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C22H24N4O3/c1-15(27)25-10-12-26(13-11-25)17-8-6-16(7-9-17)23-22(28)20-14-18-19(24-20)4-3-5-21(18)29-2/h3-9,14,24H,10-13H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.873 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -3.99826	SlogP: 3.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0257526	Sterimol/B1: 2.2992	Sterimol/B2: 4.16906	Sterimol/B3: 5.20067
Sterimol/B4: 5.50591	Sterimol/L: 21.2946

Surface and Volume Properties
Accessible surface: 676.762	Positive charged surface: 453.987	Negative charged surface: 217.552	Volume: 373.5
Hydrophobic surface: 552.466	Hydrophilic surface: 124.296

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.