MMsINC Database Search


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MMsINC code: MMs01842483

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c2CCCCCc2nc(N)c1C#N

InChI:

InChI=1/C20H23N3O3/c1-24-16-9-12(10-17(25-2)19(16)26-3)18-13-7-5-4-6-8-15(13)23-20(22)14(18)11-21/h9-10H,4-8H2,1-3H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.397 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.69136	SlogP: 3.49712	Reactive groups: 0

Topological Properties
Globularity: 0.204039	Sterimol/B1: 2.10289	Sterimol/B2: 3.37692	Sterimol/B3: 6.42744
Sterimol/B4: 8.05465	Sterimol/L: 14.8153

Surface and Volume Properties
Accessible surface: 607.891	Positive charged surface: 480.435	Negative charged surface: 125.863	Volume: 344.125
Hydrophobic surface: 452.959	Hydrophilic surface: 154.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.