MMsINC Database Search


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MMsINC code: MMs03001896

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

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

InChI:

InChI=1/C20H17NO/c21-20(22)19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H,(H2,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.379 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.76731	SlogP: 3.9708	Reactive groups: 0

Topological Properties
Globularity: 0.130037	Sterimol/B1: 4.01815	Sterimol/B2: 4.2147	Sterimol/B3: 4.39839
Sterimol/B4: 4.44241	Sterimol/L: 15.21

Surface and Volume Properties
Accessible surface: 541.106	Positive charged surface: 288.05	Negative charged surface: 242.034	Volume: 294.375
Hydrophobic surface: 451.552	Hydrophilic surface: 89.554

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.