MMsINC Database Search


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MMsINC code: MMs01264041

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

O=C(NC(CCc1ccccc1)C)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H25NO/c1-19(12-13-20-8-4-2-5-9-20)25-24(26)18-21-14-16-23(17-15-21)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7223 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.37721	SlogP: 5.03354	Reactive groups: 0

Topological Properties
Globularity: 0.043118	Sterimol/B1: 2.01695	Sterimol/B2: 2.7719	Sterimol/B3: 4.78358
Sterimol/B4: 7.30604	Sterimol/L: 21.7578

Surface and Volume Properties
Accessible surface: 677.364	Positive charged surface: 387.377	Negative charged surface: 278.77	Volume: 367.375
Hydrophobic surface: 627.808	Hydrophilic surface: 49.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.