MMsINC Database Search


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MMsINC code: MMs01368884

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N(C)c1ccccc1

InChI:

InChI=1/C24H24N2O3/c1-16-12-13-21-19(14-16)23(18-10-6-7-11-20(18)25-21)24(28)29-15-22(27)26(2)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.768 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.84962	SlogP: 4.17934	Reactive groups: 0

Topological Properties
Globularity: 0.0955116	Sterimol/B1: 2.19802	Sterimol/B2: 3.64694	Sterimol/B3: 4.60232
Sterimol/B4: 11.1939	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 680.224	Positive charged surface: 431.814	Negative charged surface: 243.797	Volume: 381.5
Hydrophobic surface: 585.211	Hydrophilic surface: 95.013

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.