MMsINC Database Search


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MMsINC code: MMs01684818

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)\C=C\c1cc(ccc1)C

InChI:

InChI=1/C20H19NO2/c1-15-4-2-5-16(14-15)7-12-19(22)17-8-10-18(11-9-17)21-13-3-6-20(21)23/h2,4-5,7-12,14H,3,6,13H2,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.949 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.76606	SlogP: 4.01792	Reactive groups: 1

Topological Properties
Globularity: 0.00662943	Sterimol/B1: 2.67032	Sterimol/B2: 2.9378	Sterimol/B3: 4.41148
Sterimol/B4: 4.8531	Sterimol/L: 19.4788

Surface and Volume Properties
Accessible surface: 581.918	Positive charged surface: 328.551	Negative charged surface: 253.367	Volume: 307.875
Hydrophobic surface: 510.91	Hydrophilic surface: 71.008

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.