MMsINC Database Search


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MMsINC code: MMs03193646

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C1N(Cc2ccccc2C)C(=O)C2C1C1CCC2C=C1

InChI:

InChI=1/C18H19NO2/c1-11-4-2-3-5-14(11)10-19-17(20)15-12-6-7-13(9-8-12)16(15)18(19)21/h2-7,12-13,15-16H,8-10H2,1H3/t12-,13+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3342 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.29495	SlogP: 2.95862	Reactive groups: 0

Topological Properties
Globularity: 0.254503	Sterimol/B1: 2.20726	Sterimol/B2: 3.92606	Sterimol/B3: 4.11333
Sterimol/B4: 6.44143	Sterimol/L: 12.0115

Surface and Volume Properties
Accessible surface: 460.757	Positive charged surface: 312.46	Negative charged surface: 148.296	Volume: 276.25
Hydrophobic surface: 387.844	Hydrophilic surface: 72.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.