MMsINC Database Search


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MMsINC code: MMs01158633

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c1-17-11-13-25(14-12-17)23(27)22-16-21(18-7-6-10-20(15-18)28-2)24-26(22)19-8-4-3-5-9-19/h3-10,15-17H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.853 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.44678	SlogP: 4.42	Reactive groups: 0

Topological Properties
Globularity: 0.0522417	Sterimol/B1: 2.30831	Sterimol/B2: 2.43244	Sterimol/B3: 5.06649
Sterimol/B4: 10.9893	Sterimol/L: 17.6769

Surface and Volume Properties
Accessible surface: 664.215	Positive charged surface: 440.706	Negative charged surface: 223.509	Volume: 376.25
Hydrophobic surface: 593.78	Hydrophilic surface: 70.435

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.