MMsINC Database Search


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MMsINC code: MMs00313802

Type: Neutral
Formula: C₂₂H₂₇N₅O₃

SMILES:

O(CCCC)c1ccc(N2C(=O)C(N3CCN(CC3)c3ncccn3)CC2=O)cc1

InChI:

InChI=1/C22H27N5O3/c1-2-3-15-30-18-7-5-17(6-8-18)27-20(28)16-19(21(27)29)25-11-13-26(14-12-25)22-23-9-4-10-24-22/h4-10,19H,2-3,11-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.56 kcal/mol

Physical Properties
Molecular Weight: 409.49 g/mol	logS: -4.26671	SlogP: 2.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0424645	Sterimol/B1: 3.33767	Sterimol/B2: 4.01591	Sterimol/B3: 4.2707
Sterimol/B4: 8.1379	Sterimol/L: 21.2548

Surface and Volume Properties
Accessible surface: 714.907	Positive charged surface: 526.502	Negative charged surface: 188.405	Volume: 395.125
Hydrophobic surface: 588.389	Hydrophilic surface: 126.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: no related molecules available.