MMsINC Database Search


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MMsINC code: MMs00463577

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C)C(CC)C

InChI:

InChI=1/C20H25N3O2/c1-5-12(2)22-11-17(24)23-16(19(22)25)10-14-13-8-6-7-9-15(13)21-18(14)20(23,3)4/h6-9,12,16,21H,5,10-11H2,1-4H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.229 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.77774	SlogP: 3.10847	Reactive groups: 0

Topological Properties
Globularity: 0.100919	Sterimol/B1: 2.16114	Sterimol/B2: 4.78928	Sterimol/B3: 5.18726
Sterimol/B4: 5.41791	Sterimol/L: 16.1346

Surface and Volume Properties
Accessible surface: 567.484	Positive charged surface: 364.444	Negative charged surface: 198.041	Volume: 333.5
Hydrophobic surface: 435.461	Hydrophilic surface: 132.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.