MMsINC Database Search


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MMsINC code: MMs02277139

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

OC(c1ccccc1CN(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H23NO/c1-23(16-18-10-4-2-5-11-18)17-20-14-8-9-15-21(20)22(24)19-12-6-3-7-13-19/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.561 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -4.56315	SlogP: 5.0286	Reactive groups: 0

Topological Properties
Globularity: 0.136122	Sterimol/B1: 2.55861	Sterimol/B2: 3.72631	Sterimol/B3: 5.6042
Sterimol/B4: 7.25592	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 581.903	Positive charged surface: 341.564	Negative charged surface: 240.338	Volume: 337.5
Hydrophobic surface: 539.243	Hydrophilic surface: 42.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02277140
NCID-ZINC01632677