MMsINC Database Search


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MMsINC code: MMs01217773

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

o1nc(nc1CCN(C(=O)c1ccc(cc1)C)CCCC)-c1ccc(cc1)C

InChI:

InChI=1/C23H27N3O2/c1-4-5-15-26(23(27)20-12-8-18(3)9-13-20)16-14-21-24-22(25-28-21)19-10-6-17(2)7-11-19/h6-13H,4-5,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.988 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -7.04528	SlogP: 4.83841	Reactive groups: 0

Topological Properties
Globularity: 0.0199209	Sterimol/B1: 2.33938	Sterimol/B2: 2.37378	Sterimol/B3: 3.66325
Sterimol/B4: 9.12274	Sterimol/L: 21.7344

Surface and Volume Properties
Accessible surface: 704.114	Positive charged surface: 432.215	Negative charged surface: 271.899	Volume: 385.25
Hydrophobic surface: 604	Hydrophilic surface: 100.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.