MMsINC Database Search


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MMsINC code: MMs00376612

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(CCCC)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C23H23N3O/c1-3-4-10-19-21(16-11-13-18(27-2)14-12-16)20(15-24)23(25)26-22(19)17-8-6-5-7-9-17/h5-9,11-14H,3-4,10H2,1-2H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.576 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -7.08788	SlogP: 5.22065	Reactive groups: 0

Topological Properties
Globularity: 0.116803	Sterimol/B1: 2.14537	Sterimol/B2: 2.52162	Sterimol/B3: 5.3603
Sterimol/B4: 10.5843	Sterimol/L: 16.3078

Surface and Volume Properties
Accessible surface: 633.129	Positive charged surface: 415.138	Negative charged surface: 215.383	Volume: 366
Hydrophobic surface: 462.782	Hydrophilic surface: 170.347

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

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Ions/Tautomers related molecules: no related molecules available.