MMsINC Database Search


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MMsINC code: MMs00651377

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-15-12-16(2)14-20(13-15)22-21(23)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7479 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.72909	SlogP: 5.22274	Reactive groups: 0

Topological Properties
Globularity: 0.0153924	Sterimol/B1: 2.15289	Sterimol/B2: 2.19065	Sterimol/B3: 3.49263
Sterimol/B4: 6.8644	Sterimol/L: 18.7208

Surface and Volume Properties
Accessible surface: 581.103	Positive charged surface: 311.338	Negative charged surface: 259.203	Volume: 315.25
Hydrophobic surface: 543.896	Hydrophilic surface: 37.207

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