MMsINC Database Search


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MMsINC code: MMs03454632

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc(N2CCCC2)cc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O/c1-17-5-7-18(8-6-17)20-15-22(19-9-11-21(26-2)12-10-19)24-23(16-20)25-13-3-4-14-25/h5-12,15-16H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.002 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.26365	SlogP: 5.33282	Reactive groups: 0

Topological Properties
Globularity: 0.0239681	Sterimol/B1: 2.66284	Sterimol/B2: 3.00315	Sterimol/B3: 3.33314
Sterimol/B4: 10.7509	Sterimol/L: 17.0964

Surface and Volume Properties
Accessible surface: 643.243	Positive charged surface: 413.087	Negative charged surface: 213.944	Volume: 356.75
Hydrophobic surface: 598.411	Hydrophilic surface: 44.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.