MMsINC Database Search


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MMsINC code: MMs00961705

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C21H30N2O3/c1-3-26-18-11-9-16(10-12-18)15-23-19(24)13-14-21(23,2)20(25)22-17-7-5-4-6-8-17/h9-12,17H,3-8,13-15H2,1-2H3,(H,22,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2817 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.00606	SlogP: 3.6817	Reactive groups: 0

Topological Properties
Globularity: 0.171856	Sterimol/B1: 3.13303	Sterimol/B2: 3.86494	Sterimol/B3: 4.39067
Sterimol/B4: 8.15207	Sterimol/L: 14.4128

Surface and Volume Properties
Accessible surface: 580.343	Positive charged surface: 403.688	Negative charged surface: 176.656	Volume: 364
Hydrophobic surface: 474.215	Hydrophilic surface: 106.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.