MMsINC Database Search


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MMsINC code: MMs01137512

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N(C)C

InChI:

InChI=1/C22H29N3O2/c1-6-16-9-11-17(12-10-16)21(26)23-18-13-14-20(24(4)5)19(15-18)22(27)25(7-2)8-3/h9-15H,6-8H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.541 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.96598	SlogP: 4.04927	Reactive groups: 0

Topological Properties
Globularity: 0.0698022	Sterimol/B1: 3.87346	Sterimol/B2: 4.32375	Sterimol/B3: 4.83394
Sterimol/B4: 6.63131	Sterimol/L: 17.6441

Surface and Volume Properties
Accessible surface: 674.123	Positive charged surface: 476.591	Negative charged surface: 197.532	Volume: 382.875
Hydrophobic surface: 554.474	Hydrophilic surface: 119.649

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.