MMsINC Database Search


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MMsINC code: MMs03241445

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

OC(C(c1ccc(NC)cc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO/c1-16-8-10-19(11-9-16)22(24)21(17-6-4-3-5-7-17)18-12-14-20(23-2)15-13-18/h3-15,21-24H,1-2H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.908 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -4.89811	SlogP: 4.99772	Reactive groups: 0

Topological Properties
Globularity: 0.111408	Sterimol/B1: 3.00178	Sterimol/B2: 3.42648	Sterimol/B3: 4.40354
Sterimol/B4: 7.05905	Sterimol/L: 17.2444

Surface and Volume Properties
Accessible surface: 595.313	Positive charged surface: 384.389	Negative charged surface: 210.923	Volume: 335.75
Hydrophobic surface: 536.802	Hydrophilic surface: 58.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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.