MMsINC Database Search


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MMsINC code: MMs00095284

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C1N(CC=C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3

InChI:

InChI=1/C21H17NO2/c1-2-11-22-20(23)18-16-12-7-3-4-8-13(12)17(19(18)21(22)24)15-10-6-5-9-14(15)16/h2-10,16-19H,1,11H2/t16-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.652 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -3.85512	SlogP: 3.0646	Reactive groups: 0

Topological Properties
Globularity: 0.216451	Sterimol/B1: 3.67985	Sterimol/B2: 4.13674	Sterimol/B3: 4.54008
Sterimol/B4: 6.02879	Sterimol/L: 14.1334

Surface and Volume Properties
Accessible surface: 543.565	Positive charged surface: 303.784	Negative charged surface: 239.781	Volume: 303.5
Hydrophobic surface: 418.071	Hydrophilic surface: 125.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.