MMsINC Database Search


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MMsINC code: MMs01071173

Type: Neutral
Formula: C₂₂H₂₅N₅O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1cnn(c1-n1cccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N5O3/c1-3-30-22(29)26-13-11-25(12-14-26)21(28)19-16-23-27(18-8-6-7-17(2)15-18)20(19)24-9-4-5-10-24/h4-10,15-16H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.43 kcal/mol

Physical Properties
Molecular Weight: 407.474 g/mol	logS: -3.14465	SlogP: 2.88572	Reactive groups: 0

Topological Properties
Globularity: 0.0699745	Sterimol/B1: 2.3523	Sterimol/B2: 2.95325	Sterimol/B3: 5.25973
Sterimol/B4: 8.63156	Sterimol/L: 18.8356

Surface and Volume Properties
Accessible surface: 687.609	Positive charged surface: 460.699	Negative charged surface: 226.91	Volume: 391.75
Hydrophobic surface: 568.525	Hydrophilic surface: 119.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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.