MMsINC Database Search


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MMsINC code: MMs02671502

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(Cc1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C19H23NO/c1-19(2,3)18(21)20-17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7407 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.97305	SlogP: 4.22817	Reactive groups: 0

Topological Properties
Globularity: 0.191753	Sterimol/B1: 2.30794	Sterimol/B2: 2.48814	Sterimol/B3: 4.99735
Sterimol/B4: 8.63085	Sterimol/L: 14.2491

Surface and Volume Properties
Accessible surface: 534.738	Positive charged surface: 322.565	Negative charged surface: 212.173	Volume: 309.75
Hydrophobic surface: 467.452	Hydrophilic surface: 67.286

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.