MMsINC Database Search


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MMsINC code: MMs01828509

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H23N3O2/c1-16(2)17-10-12-20(13-11-17)29-15-23(28)25-19-7-5-6-18(14-19)24-26-21-8-3-4-9-22(21)27-24/h3-14,16H,15H2,1-2H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.115 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -8.04141	SlogP: 5.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0165485	Sterimol/B1: 2.00513	Sterimol/B2: 4.63328	Sterimol/B3: 5.01634
Sterimol/B4: 7.70792	Sterimol/L: 21.3213

Surface and Volume Properties
Accessible surface: 711.244	Positive charged surface: 433.569	Negative charged surface: 277.675	Volume: 383.125
Hydrophobic surface: 581.776	Hydrophilic surface: 129.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.