MMsINC Database Search


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MMsINC code: MMs01081901

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(N(CC)c1ccccc1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21NO/c1-3-23(21-12-8-7-9-17(21)2)22(24)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.665 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.16294	SlogP: 5.32872	Reactive groups: 0

Topological Properties
Globularity: 0.115724	Sterimol/B1: 3.10125	Sterimol/B2: 3.54385	Sterimol/B3: 4.36088
Sterimol/B4: 6.96232	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 556.55	Positive charged surface: 313.923	Negative charged surface: 232.901	Volume: 330.25
Hydrophobic surface: 509.993	Hydrophilic surface: 46.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.