MMsINC Database Search


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MMsINC code: MMs03211226

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O(C(=O)N(CC)C)c1cc2c(N(C3N(CCC23C)C)C)cc1

InChI:

InChI=1/C17H25N3O2/c1-6-18(3)16(21)22-12-7-8-14-13(11-12)17(2)9-10-19(4)15(17)20(14)5/h7-8,11,15H,6,9-10H2,1-5H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.451 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.11032	SlogP: 2.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0777478	Sterimol/B1: 2.44833	Sterimol/B2: 4.14538	Sterimol/B3: 4.7349
Sterimol/B4: 4.86139	Sterimol/L: 16.729

Surface and Volume Properties
Accessible surface: 560.981	Positive charged surface: 456.227	Negative charged surface: 104.755	Volume: 307.625
Hydrophobic surface: 492.372	Hydrophilic surface: 68.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.