MMsINC Database Search


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MMsINC code: MMs01163530

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)N1CCc2c(C1)cccc2)c1ncc(nc1)C

InChI:

InChI=1/C22H28N4O2/c1-16(2)14-26(22(28)20-13-23-17(3)12-24-20)11-9-21(27)25-10-8-18-6-4-5-7-19(18)15-25/h4-7,12-13,16H,8-11,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.224 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -2.00607	SlogP: 3.12459	Reactive groups: 0

Topological Properties
Globularity: 0.144248	Sterimol/B1: 2.19554	Sterimol/B2: 3.56667	Sterimol/B3: 5.50988
Sterimol/B4: 9.61569	Sterimol/L: 17.1866

Surface and Volume Properties
Accessible surface: 661.358	Positive charged surface: 465.016	Negative charged surface: 196.342	Volume: 382.125
Hydrophobic surface: 551.149	Hydrophilic surface: 110.209

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.