MMsINC Database Search


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MMsINC code: MMs01865041

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1CCN(n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C22H28N4O3/c1-22(2,3)16-8-6-15(7-9-16)19-18-17(23(4)21(28)24(5)20(18)27)14-26(19)25-10-12-29-13-11-25/h6-9,14H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9599 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -4.54226	SlogP: 3.0626	Reactive groups: 0

Topological Properties
Globularity: 0.086707	Sterimol/B1: 3.05729	Sterimol/B2: 4.18647	Sterimol/B3: 4.36093
Sterimol/B4: 9.18538	Sterimol/L: 15.8394

Surface and Volume Properties
Accessible surface: 656.629	Positive charged surface: 505.971	Negative charged surface: 150.658	Volume: 388.75
Hydrophobic surface: 520.687	Hydrophilic surface: 135.942

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.