MMsINC Database Search


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MMsINC code: MMs02061110

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C21H27N5O2/c1-2-28-18-7-5-17(6-8-18)21(27)26-15-13-25(14-16-26)20-10-9-19(22-23-20)24-11-3-4-12-24/h5-10H,2-4,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.484 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.51019	SlogP: 2.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0585378	Sterimol/B1: 2.27775	Sterimol/B2: 3.98327	Sterimol/B3: 4.41142
Sterimol/B4: 8.57316	Sterimol/L: 20.1588

Surface and Volume Properties
Accessible surface: 683.932	Positive charged surface: 495.996	Negative charged surface: 187.936	Volume: 376.25
Hydrophobic surface: 555.587	Hydrophilic surface: 128.345

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.