MMsINC Database Search


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MMsINC code: MMs00238039

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O=C1N(N=C2N(c3c(N2CC)cccc3)C1=O)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C22H23N5O3/c1-4-25-17-7-5-6-8-18(17)27-21(30)20(29)26(24-22(25)27)13-19(28)23-16-11-9-15(10-12-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.701 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -6.03199	SlogP: 2.7348	Reactive groups: 0

Topological Properties
Globularity: 0.0868902	Sterimol/B1: 2.461	Sterimol/B2: 3.53831	Sterimol/B3: 5.15743
Sterimol/B4: 7.939	Sterimol/L: 19.5876

Surface and Volume Properties
Accessible surface: 689.823	Positive charged surface: 438.462	Negative charged surface: 251.361	Volume: 382.5
Hydrophobic surface: 483.473	Hydrophilic surface: 206.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.