MMsINC Database Search


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MMsINC code: MMs00655492

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(Cc1ccccc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO/c1-3-17(13-15-7-5-4-6-8-15)19-18(20)16-11-9-14(2)10-12-16/h4-12,17H,3,13H2,1-2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4614 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.36328	SlogP: 3.74609	Reactive groups: 0

Topological Properties
Globularity: 0.118444	Sterimol/B1: 2.51515	Sterimol/B2: 3.48676	Sterimol/B3: 3.68579
Sterimol/B4: 9.60483	Sterimol/L: 13.9417

Surface and Volume Properties
Accessible surface: 530.556	Positive charged surface: 323.718	Negative charged surface: 206.838	Volume: 289.375
Hydrophobic surface: 490.655	Hydrophilic surface: 39.901

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.