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NCID-ZINC04808231

MMsINC code: MMs02409204

Type: Ionized
Formula: C₂₈H₄₂N₂O₂+2

SMILES:

OC(C[NH+]1CCCCC1)c1ccc(cc1)CCc1ccc(cc1)C(O)C[NH+]1CCCCC1

InChI:

InChI=1/C28H40N2O2/c31-27(21-29-17-3-1-4-18-29)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)28(32)22-30-19-5-2-6-20-30/h9-16,27-28,31-32H,1-8,17-22H2/p+2/t27-,28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 438.656 g/mol	logS: -4.67352	SlogP: 1.86714	Reactive groups: 0

Topological Properties
Globularity: 0.015649	Sterimol/B1: 2.44006	Sterimol/B2: 3.35329	Sterimol/B3: 3.67743
Sterimol/B4: 5.70355	Sterimol/L: 27.1696

Surface and Volume Properties
Accessible surface: 829.692	Positive charged surface: 648.104	Negative charged surface: 181.588	Volume: 473.75
Hydrophobic surface: 729.123	Hydrophilic surface: 100.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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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Parent related molecule:

MMs02409203
NCID-ZINC04808231