MMsINC Database Search


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MMsINC code: MMs01865338

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c2CCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C21H25N3O3/c1-25-17-10-13(11-18(26-2)20(17)27-3)19-14-8-6-4-5-7-9-16(14)24-21(23)15(19)12-22/h10-11H,4-9H2,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.456 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -5.20658	SlogP: 3.88722	Reactive groups: 0

Topological Properties
Globularity: 0.254562	Sterimol/B1: 2.21713	Sterimol/B2: 2.8953	Sterimol/B3: 6.99747
Sterimol/B4: 7.96468	Sterimol/L: 15.2248

Surface and Volume Properties
Accessible surface: 614.105	Positive charged surface: 488.002	Negative charged surface: 125.577	Volume: 360.25
Hydrophobic surface: 464.468	Hydrophilic surface: 149.637

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.