MMsINC Database Search


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MMsINC code: MMs03577206

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C24H23NO3/c1-3-16-11-13-17(14-12-16)23(26)15(2)28-24(27)22-18-7-4-5-9-20(18)25-21-10-6-8-19(21)22/h4-5,7,9,11-15H,3,6,8,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.88 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.34434	SlogP: 4.71401	Reactive groups: 0

Topological Properties
Globularity: 0.0424941	Sterimol/B1: 2.9087	Sterimol/B2: 4.83519	Sterimol/B3: 5.55313
Sterimol/B4: 6.33099	Sterimol/L: 18.4725

Surface and Volume Properties
Accessible surface: 661.001	Positive charged surface: 390.934	Negative charged surface: 264.377	Volume: 370.375
Hydrophobic surface: 544.139	Hydrophilic surface: 116.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.