MMsINC Database Search


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MMsINC code: MMs03695256

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C1N2c3c(CN(CC2CCC)CC(C)=C)cccc3N1

InChI:

InChI=1/C17H23N3O/c1-4-6-14-11-19(9-12(2)3)10-13-7-5-8-15-16(13)20(14)17(21)18-15/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2402 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.07823	SlogP: 3.8653	Reactive groups: 0

Topological Properties
Globularity: 0.117668	Sterimol/B1: 3.35609	Sterimol/B2: 3.68181	Sterimol/B3: 3.7687
Sterimol/B4: 8.08786	Sterimol/L: 12.8358

Surface and Volume Properties
Accessible surface: 526.942	Positive charged surface: 365.128	Negative charged surface: 161.814	Volume: 294
Hydrophobic surface: 398.019	Hydrophilic surface: 128.923

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

MMs03695257
PUBCHEM-ZINC06381047