MMsINC Database Search


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MMsINC code: MMs02437423

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N(C)C)CN1CCCCC1c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H23N3O/c1-19(2)17(21)12-20-10-6-5-9-16(20)15-11-13-7-3-4-8-14(13)18-15/h3-4,7-8,11,16,18H,5-6,9-10,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2849 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.51988	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.133066	Sterimol/B1: 2.25216	Sterimol/B2: 3.06528	Sterimol/B3: 4.24841
Sterimol/B4: 9.75217	Sterimol/L: 13.3579

Surface and Volume Properties
Accessible surface: 546.832	Positive charged surface: 409.378	Negative charged surface: 131.868	Volume: 294.125
Hydrophobic surface: 513.605	Hydrophilic surface: 33.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02437424
NCID-ZINC05080932