MMsINC Database Search


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MMsINC code: MMs01221471

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O(C)c1ccc(-n2nc(CCC)c(C(=O)NCC(C)C)c2CC)cc1

InChI:

InChI=1/C20H29N3O2/c1-6-8-17-19(20(24)21-13-14(3)4)18(7-2)23(22-17)15-9-11-16(25-5)12-10-15/h9-12,14H,6-8,13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1085 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.01159	SlogP: 3.78154	Reactive groups: 0

Topological Properties
Globularity: 0.0785553	Sterimol/B1: 2.35849	Sterimol/B2: 3.82381	Sterimol/B3: 4.31183
Sterimol/B4: 9.27662	Sterimol/L: 18.2767

Surface and Volume Properties
Accessible surface: 647.349	Positive charged surface: 453.712	Negative charged surface: 193.636	Volume: 364.25
Hydrophobic surface: 513.467	Hydrophilic surface: 133.882

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.