MMsINC Database Search


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MMsINC code: MMs00075679

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN(CC)CC

InChI:

InChI=1/C18H25N3O/c1-5-15-13(4)18(14-10-8-9-11-16(14)19-15)20-17(22)12-21(6-2)7-3/h8-11H,5-7,12H2,1-4H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.234 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.40345	SlogP: 3.38589	Reactive groups: 0

Topological Properties
Globularity: 0.0540378	Sterimol/B1: 2.53474	Sterimol/B2: 2.54258	Sterimol/B3: 4.12109
Sterimol/B4: 9.52893	Sterimol/L: 14.5165

Surface and Volume Properties
Accessible surface: 565.713	Positive charged surface: 385.134	Negative charged surface: 175.738	Volume: 313.375
Hydrophobic surface: 456.822	Hydrophilic surface: 108.891

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

MMs00075680
ASINEX-ZINC00104412