MMsINC Database Search


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MMsINC code: MMs02316786

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

Oc1cc(NCCCN(CC)CC)c2NC(=O)C=Cc2c1

InChI:

InChI=1/C16H23N3O2/c1-3-19(4-2)9-5-8-17-14-11-13(20)10-12-6-7-15(21)18-16(12)14/h6-7,10-11,17,20H,3-5,8-9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.684 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.40378	SlogP: 2.5013	Reactive groups: 0

Topological Properties
Globularity: 0.0489512	Sterimol/B1: 2.67807	Sterimol/B2: 3.51747	Sterimol/B3: 4.70731
Sterimol/B4: 7.39029	Sterimol/L: 15.9988

Surface and Volume Properties
Accessible surface: 567.896	Positive charged surface: 395.306	Negative charged surface: 172.59	Volume: 294.75
Hydrophobic surface: 391.8	Hydrophilic surface: 176.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02316787
NCID-ZINC01683220