MMsINC Database Search


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MMsINC code: MMs02223201

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O=C(NC(C)C)c1ccc(cc1)CN(O)Cc1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C22H29N3O3/c1-15(2)23-21(26)19-9-5-17(6-10-19)13-25(28)14-18-7-11-20(12-8-18)22(27)24-16(3)4/h5-12,15-16,28H,13-14H2,1-4H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0068 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -4.29777	SlogP: 3.8872	Reactive groups: 0

Topological Properties
Globularity: 0.050477	Sterimol/B1: 3.23689	Sterimol/B2: 3.58958	Sterimol/B3: 5.35427
Sterimol/B4: 7.03847	Sterimol/L: 21.8685

Surface and Volume Properties
Accessible surface: 731.366	Positive charged surface: 475.176	Negative charged surface: 256.19	Volume: 392.125
Hydrophobic surface: 535.867	Hydrophilic surface: 195.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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.