MMsINC Database Search


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MMsINC code: MMs00649947

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-16(17-8-4-2-5-9-17)22-21(23)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-16H,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1371 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.0525	SlogP: 4.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0313599	Sterimol/B1: 2.25941	Sterimol/B2: 2.78154	Sterimol/B3: 4.86356
Sterimol/B4: 6.52193	Sterimol/L: 18.1581

Surface and Volume Properties
Accessible surface: 583.135	Positive charged surface: 297.523	Negative charged surface: 275.933	Volume: 313.625
Hydrophobic surface: 529.622	Hydrophilic surface: 53.513

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.