MMsINC Database Search


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MMsINC code: MMs02306141

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(CCN(Cc1ccccc1)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H22N2O/c1-3-9-19(10-4-1)17-23(18-20-11-5-2-6-12-20)15-16-24-21-13-7-8-14-22-21/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.201 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.92207	SlogP: 4.6956	Reactive groups: 0

Topological Properties
Globularity: 0.14675	Sterimol/B1: 2.55347	Sterimol/B2: 4.07441	Sterimol/B3: 4.17152
Sterimol/B4: 10.1758	Sterimol/L: 15.0273

Surface and Volume Properties
Accessible surface: 586.728	Positive charged surface: 373.343	Negative charged surface: 213.385	Volume: 333.75
Hydrophobic surface: 558.463	Hydrophilic surface: 28.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02306142
NCID-ZINC01670044