MMsINC Database Search


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MMsINC code: MMs01237263

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO/c1-15(16-8-3-2-4-9-16)21-20(22)14-18-12-7-11-17-10-5-6-13-19(17)18/h2-13,15H,14H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.69 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.56547	SlogP: 4.35517	Reactive groups: 0

Topological Properties
Globularity: 0.0788702	Sterimol/B1: 2.31383	Sterimol/B2: 2.56036	Sterimol/B3: 5.14285
Sterimol/B4: 7.16414	Sterimol/L: 15.8461

Surface and Volume Properties
Accessible surface: 569.107	Positive charged surface: 317.485	Negative charged surface: 242.14	Volume: 301.375
Hydrophobic surface: 522.742	Hydrophilic surface: 46.365

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.