MMsINC Database Search


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MMsINC code: MMs00355931

Type: Ionized
Formula: C₂₃H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(=O)c1ccc(OCCCC)cc1)c1ccccc1

InChI:

InChI=1/C23H29NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22H,2-3,13-18H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7101 kcal/mol

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.65328	SlogP: 2.7471	Reactive groups: 0

Topological Properties
Globularity: 0.089362	Sterimol/B1: 4.18859	Sterimol/B2: 4.85112	Sterimol/B3: 5.16843
Sterimol/B4: 6.19922	Sterimol/L: 20.485

Surface and Volume Properties
Accessible surface: 684.346	Positive charged surface: 502.96	Negative charged surface: 181.386	Volume: 386
Hydrophobic surface: 606.475	Hydrophilic surface: 77.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00355930
ASINEX-ZINC04611211