MMsINC Database Search


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MMsINC code: MMs03132041

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C24H23NO4/c1-28-23(26)17-13-11-16(12-14-17)15-29-24(27)22-18-7-3-2-4-9-20(18)25-21-10-6-5-8-19(21)22/h5-6,8,10-14H,2-4,7,9,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.535 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.10881	SlogP: 4.91364	Reactive groups: 0

Topological Properties
Globularity: 0.084586	Sterimol/B1: 2.45711	Sterimol/B2: 4.67357	Sterimol/B3: 6.01361
Sterimol/B4: 7.99034	Sterimol/L: 17.7625

Surface and Volume Properties
Accessible surface: 671.366	Positive charged surface: 423.59	Negative charged surface: 242.985	Volume: 374.625
Hydrophobic surface: 580.747	Hydrophilic surface: 90.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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.