MMsINC Database Search


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MMsINC code: MMs01562000

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)N1CC(CCC1)C

InChI:

InChI=1/C21H26N2O3/c1-14-5-4-10-23(12-14)20(24)13-26-21(25)15-8-9-19-17(11-15)16-6-2-3-7-18(16)22-19/h8-9,11,14,22H,2-7,10,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4391 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.16782	SlogP: 3.46194	Reactive groups: 0

Topological Properties
Globularity: 0.0154141	Sterimol/B1: 2.62188	Sterimol/B2: 3.49419	Sterimol/B3: 3.53518
Sterimol/B4: 5.73001	Sterimol/L: 20.7955

Surface and Volume Properties
Accessible surface: 643.761	Positive charged surface: 468.452	Negative charged surface: 169.341	Volume: 353.625
Hydrophobic surface: 521.262	Hydrophilic surface: 122.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.