MMsINC Database Search


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MMsINC code: MMs01169428

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCCN1CCCCC1)C

InChI:

InChI=1/C17H25N3O2/c1-14-8-4-5-9-15(14)16(21)19-17(22-2)18-10-13-20-11-6-3-7-12-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2961 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.21587	SlogP: 2.21312	Reactive groups: 0

Topological Properties
Globularity: 0.0784951	Sterimol/B1: 2.22681	Sterimol/B2: 2.28483	Sterimol/B3: 6.01807
Sterimol/B4: 8.56061	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 601.092	Positive charged surface: 458.292	Negative charged surface: 142.8	Volume: 312.25
Hydrophobic surface: 556.206	Hydrophilic surface: 44.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01169429
COMGENEX-ZINC04923571