MMsINC Database Search


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MMsINC code: MMs01198866

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O(C)c1cc(ccc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)C(C)(C)C)C)C

InChI:

InChI=1/C23H32N4O2/c1-16-20(15-18-8-7-9-19(14-18)29-6)21(25-17(2)24-16)26-10-12-27(13-11-26)22(28)23(3,4)5/h7-9,14H,10-13,15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.409 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -3.51349	SlogP: 3.38751	Reactive groups: 0

Topological Properties
Globularity: 0.131652	Sterimol/B1: 2.83361	Sterimol/B2: 4.31038	Sterimol/B3: 5.71063
Sterimol/B4: 9.48154	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 669.062	Positive charged surface: 484.995	Negative charged surface: 184.067	Volume: 406
Hydrophobic surface: 561.179	Hydrophilic surface: 107.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.