MMsINC Database Search


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MMsINC code: MMs00090012

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(C)c1ccccc1-c1c(CC)c(nc(N)c1C#N)CCC

InChI:

InChI=1/C18H21N3O/c1-4-8-15-12(5-2)17(14(11-19)18(20)21-15)13-9-6-7-10-16(13)22-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4322 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.69264	SlogP: 3.72592	Reactive groups: 0

Topological Properties
Globularity: 0.294277	Sterimol/B1: 3.26588	Sterimol/B2: 4.50506	Sterimol/B3: 5.09333
Sterimol/B4: 7.3316	Sterimol/L: 13.8983

Surface and Volume Properties
Accessible surface: 548.031	Positive charged surface: 375.857	Negative charged surface: 171.893	Volume: 304.875
Hydrophobic surface: 370.854	Hydrophilic surface: 177.177

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: no related molecules available.