MMsINC Database Search


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MMsINC code: MMs01072158

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(C)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-14(2)19-18(20)13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6491 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.77128	SlogP: 3.7332	Reactive groups: 0

Topological Properties
Globularity: 0.147072	Sterimol/B1: 3.48316	Sterimol/B2: 4.29602	Sterimol/B3: 4.74882
Sterimol/B4: 5.87018	Sterimol/L: 14.6626

Surface and Volume Properties
Accessible surface: 533.503	Positive charged surface: 337.941	Negative charged surface: 195.562	Volume: 286.5
Hydrophobic surface: 462.599	Hydrophilic surface: 70.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.