MMsINC Database Search


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MMsINC code: MMs00976006

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O1CC(N=C1c1n(ccc1)CC(=O)N(CC)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-3-27(20-12-7-9-18(2)15-20)23(28)16-26-14-8-13-22(26)24-25-21(17-29-24)19-10-5-4-6-11-19/h4-15,21H,3,16-17H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.332 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -4.95984	SlogP: 4.72962	Reactive groups: 0

Topological Properties
Globularity: 0.113589	Sterimol/B1: 2.57081	Sterimol/B2: 5.44143	Sterimol/B3: 6.59926
Sterimol/B4: 7.1953	Sterimol/L: 19.0313

Surface and Volume Properties
Accessible surface: 693.952	Positive charged surface: 423.331	Negative charged surface: 270.621	Volume: 395
Hydrophobic surface: 621.965	Hydrophilic surface: 71.987

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

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.