MMsINC Database Search


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MMsINC code: MMs01561379

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)\C(=C\c1ccc(N(CC)CC)cc1)\C#N)CC

InChI:

InChI=1/C23H27N3O3/c1-6-26(7-2)19-11-9-17(10-12-19)13-18(14-24)22(27)21-15(4)20(16(5)25-21)23(28)29-8-3/h9-13,25H,6-8H2,1-5H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.332 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.71124	SlogP: 4.44432	Reactive groups: 1

Topological Properties
Globularity: 0.0429917	Sterimol/B1: 2.6376	Sterimol/B2: 4.22213	Sterimol/B3: 5.0881
Sterimol/B4: 5.63377	Sterimol/L: 21.3566

Surface and Volume Properties
Accessible surface: 718.13	Positive charged surface: 445.212	Negative charged surface: 272.918	Volume: 398.75
Hydrophobic surface: 514.897	Hydrophilic surface: 203.233

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.