MMsINC Database Search


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MMsINC code: MMs01138516

Type: Neutral
Formula: C₂₁H₃₃N₃O₃

SMILES:

O=C(N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)CCCCCC

InChI:

InChI=1/C21H33N3O3/c1-5-6-7-8-9-21(27)24(16(2)3)15-20(26)22-14-19(25)23-18-12-10-17(4)11-13-18/h10-13,16H,5-9,14-15H2,1-4H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4901 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -5.22447	SlogP: 3.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0344114	Sterimol/B1: 2.33629	Sterimol/B2: 3.77822	Sterimol/B3: 3.95559
Sterimol/B4: 9.10398	Sterimol/L: 24.289

Surface and Volume Properties
Accessible surface: 745.389	Positive charged surface: 524.474	Negative charged surface: 220.914	Volume: 394.125
Hydrophobic surface: 577.207	Hydrophilic surface: 168.182

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.