MMsINC Database Search


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MMsINC code: MMs02023417

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(C(=O)N(C)C1CCN(CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-12-16(14-6-4-5-7-15(14)19-12)17(22)18(23)21(3)13-8-10-20(2)11-9-13/h4-7,13,19H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6873 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.80993	SlogP: 2.21162	Reactive groups: 0

Topological Properties
Globularity: 0.113515	Sterimol/B1: 1.969	Sterimol/B2: 3.07679	Sterimol/B3: 4.7648
Sterimol/B4: 8.46517	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 556.917	Positive charged surface: 385.228	Negative charged surface: 167.018	Volume: 312.875
Hydrophobic surface: 470.489	Hydrophilic surface: 86.428

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

MMs02023418
IFLAB-ZINC04163421