MMsINC Database Search


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MMsINC code: MMs00062053

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

Oc1c2c(nc(C)c1CN1CCN(CC1)CC)cccc2

InChI:

InChI=1/C17H23N3O/c1-3-19-8-10-20(11-9-19)12-15-13(2)18-16-7-5-4-6-14(16)17(15)21/h4-7H,3,8-12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.466 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.17025	SlogP: 2.65272	Reactive groups: 0

Topological Properties
Globularity: 0.0952176	Sterimol/B1: 2.44441	Sterimol/B2: 2.84607	Sterimol/B3: 4.27187
Sterimol/B4: 7.56663	Sterimol/L: 15.1658

Surface and Volume Properties
Accessible surface: 533.308	Positive charged surface: 386.642	Negative charged surface: 141.274	Volume: 294.125
Hydrophobic surface: 461.61	Hydrophilic surface: 71.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00062054
ASINEX-ZINC00037959