MMsINC Database Search


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MMsINC code: MMs01138087

Type: Neutral
Formula: C₂₂H₃₅N₃O₃

SMILES:

O(CCNC(=O)c1cc(NC(=O)CCCCC)ccc1N1CCC(CC1)C)C

InChI:

InChI=1/C22H35N3O3/c1-4-5-6-7-21(26)24-18-8-9-20(25-13-10-17(2)11-14-25)19(16-18)22(27)23-12-15-28-3/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.613 kcal/mol

Physical Properties
Molecular Weight: 389.54 g/mol	logS: -4.82731	SlogP: 3.8179	Reactive groups: 0

Topological Properties
Globularity: 0.0368661	Sterimol/B1: 3.55402	Sterimol/B2: 3.90851	Sterimol/B3: 4.44929
Sterimol/B4: 8.41398	Sterimol/L: 21.0331

Surface and Volume Properties
Accessible surface: 738.92	Positive charged surface: 604.996	Negative charged surface: 133.923	Volume: 407.25
Hydrophobic surface: 616.751	Hydrophilic surface: 122.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.