MMsINC Database Search


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MMsINC code: MMs03047219

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C(C)C)cc1

InChI:

InChI=1/C23H27N3O/c1-17(2)22-21-10-6-7-15-24-23(21)26(25-22)19-11-13-20(14-12-19)27-16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,24H,6-7,10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.26 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.76913	SlogP: 5.58927	Reactive groups: 0

Topological Properties
Globularity: 0.0453409	Sterimol/B1: 2.2573	Sterimol/B2: 2.34125	Sterimol/B3: 4.89872
Sterimol/B4: 8.64587	Sterimol/L: 18.7911

Surface and Volume Properties
Accessible surface: 668.516	Positive charged surface: 440.703	Negative charged surface: 227.814	Volume: 372.625
Hydrophobic surface: 589.194	Hydrophilic surface: 79.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.