MMsINC Database Search


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MMsINC code: MMs00121884

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

OC=1c2c(N(CCC)C(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2/c1-2-12-19-15-11-7-6-10-14(15)17(20)16(18(19)21)13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4331 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.08975	SlogP: 3.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0684181	Sterimol/B1: 2.22665	Sterimol/B2: 3.06014	Sterimol/B3: 3.30397
Sterimol/B4: 9.15865	Sterimol/L: 13.7505

Surface and Volume Properties
Accessible surface: 510.623	Positive charged surface: 308.031	Negative charged surface: 202.592	Volume: 279.875
Hydrophobic surface: 434.699	Hydrophilic surface: 75.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.