MMsINC Database Search


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MMsINC code: MMs01176962

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ccccc1)C1CC1

InChI:

InChI=1/C19H21NO/c1-15(17-10-6-3-7-11-17)20(19(21)18-12-13-18)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7722 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.82899	SlogP: 4.5483	Reactive groups: 0

Topological Properties
Globularity: 0.394858	Sterimol/B1: 2.18478	Sterimol/B2: 4.91256	Sterimol/B3: 5.27139
Sterimol/B4: 6.60527	Sterimol/L: 12.3444

Surface and Volume Properties
Accessible surface: 508.9	Positive charged surface: 314.162	Negative charged surface: 194.738	Volume: 295.75
Hydrophobic surface: 428.1	Hydrophilic surface: 80.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.