MMsINC Database Search


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MMsINC code: MMs00088570

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CCCC1

InChI:

InChI=1/C18H23N3O/c1-3-15-13(2)18(14-8-4-5-9-16(14)19-15)20-17(22)12-21-10-6-7-11-21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5476 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.30141	SlogP: 3.13989	Reactive groups: 0

Topological Properties
Globularity: 0.0601122	Sterimol/B1: 2.52349	Sterimol/B2: 2.57725	Sterimol/B3: 4.14193
Sterimol/B4: 9.45597	Sterimol/L: 15.0191

Surface and Volume Properties
Accessible surface: 556.346	Positive charged surface: 390.388	Negative charged surface: 161.556	Volume: 307.375
Hydrophobic surface: 484.648	Hydrophilic surface: 71.698

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

MMs00088571
ASINEX-ZINC00190340