MMsINC Database Search


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MMsINC code: MMs00135003

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCc1ccc(cc1)C)C(CC)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-3-17(16-7-5-4-6-8-16)18(20)19-13-15-11-9-14(2)10-12-15/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)=54.4585 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.55129	SlogP: 4.07142	Reactive groups: 0

Topological Properties
Globularity: 0.0791848	Sterimol/B1: 2.41158	Sterimol/B2: 3.56736	Sterimol/B3: 3.92682
Sterimol/B4: 6.57903	Sterimol/L: 17.312

Surface and Volume Properties
Accessible surface: 547.413	Positive charged surface: 345.79	Negative charged surface: 201.623	Volume: 289.25
Hydrophobic surface: 489.669	Hydrophilic surface: 57.744

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.