MMsINC Database Search


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MMsINC code: MMs00473556

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(N1CCCC1C(=O)NCCC)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H25N3O2/c1-2-9-19-17(22)16-8-5-10-21(16)18(23)15-11-13-6-3-4-7-14(13)12-20-15/h3-4,6-7,15-16,20H,2,5,8-12H2,1H3,(H,19,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5533 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.62976	SlogP: 1.48447	Reactive groups: 0

Topological Properties
Globularity: 0.081161	Sterimol/B1: 2.42838	Sterimol/B2: 3.41801	Sterimol/B3: 4.56858
Sterimol/B4: 8.03344	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 593.511	Positive charged surface: 426.149	Negative charged surface: 167.362	Volume: 319.75
Hydrophobic surface: 489.873	Hydrophilic surface: 103.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.