MMsINC Database Search


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MMsINC code: MMs01168339

Type: Neutral
Formula: C₂₄H₃₅N₃O₃

SMILES:

O(CC(=O)N(C(CC)C)CC(=O)N(Cc1n(ccc1)C)CCCC)c1ccccc1

InChI:

InChI=1/C24H35N3O3/c1-5-7-16-26(17-21-12-11-15-25(21)4)23(28)18-27(20(3)6-2)24(29)19-30-22-13-9-8-10-14-22/h8-15,20H,5-7,16-19H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2473 kcal/mol

Physical Properties
Molecular Weight: 413.562 g/mol	logS: -3.72686	SlogP: 4.4855	Reactive groups: 0

Topological Properties
Globularity: 0.131735	Sterimol/B1: 2.17525	Sterimol/B2: 4.24195	Sterimol/B3: 5.85096
Sterimol/B4: 11.3537	Sterimol/L: 19.1349

Surface and Volume Properties
Accessible surface: 736.596	Positive charged surface: 485.027	Negative charged surface: 251.568	Volume: 434.5
Hydrophobic surface: 605.184	Hydrophilic surface: 131.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.