MMsINC Database Search


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MMsINC code: MMs02869015

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(C(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O2/c1-4-26-22-8-6-5-7-20(22)21-15-18(11-14-23(21)26)25-24(27)17(3)28-19-12-9-16(2)10-13-19/h5-15,17H,4H2,1-3H3,(H,25,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.925 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.59062	SlogP: 5.79522	Reactive groups: 0

Topological Properties
Globularity: 0.0255132	Sterimol/B1: 2.19423	Sterimol/B2: 3.50104	Sterimol/B3: 4.79572
Sterimol/B4: 7.70794	Sterimol/L: 19.8475

Surface and Volume Properties
Accessible surface: 672.328	Positive charged surface: 391.176	Negative charged surface: 269.825	Volume: 378.375
Hydrophobic surface: 587.19	Hydrophilic surface: 85.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.