MMsINC Database Search


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MMsINC code: MMs02216311

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CCCCC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c21-19(16-11-5-2-6-12-16)20-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2,(H,20,21)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9256 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.50431	SlogP: 4.1428	Reactive groups: 0

Topological Properties
Globularity: 0.204855	Sterimol/B1: 2.52845	Sterimol/B2: 3.64215	Sterimol/B3: 4.42968
Sterimol/B4: 9.5007	Sterimol/L: 12.5782

Surface and Volume Properties
Accessible surface: 521.082	Positive charged surface: 313.774	Negative charged surface: 207.309	Volume: 292
Hydrophobic surface: 494.98	Hydrophilic surface: 26.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.