MMsINC Database Search


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MMsINC code: MMs00428679

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(Cc1ccc(cc1)C)c1ccccc1CNCc1cccnc1

InChI:

InChI=1/C21H22N2O/c1-17-8-10-18(11-9-17)16-24-21-7-3-2-6-20(21)15-23-14-19-5-4-12-22-13-19/h2-13,23H,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7516 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.92734	SlogP: 5.05802	Reactive groups: 0

Topological Properties
Globularity: 0.118238	Sterimol/B1: 3.21119	Sterimol/B2: 3.91718	Sterimol/B3: 4.60332
Sterimol/B4: 9.21067	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 617.798	Positive charged surface: 404.404	Negative charged surface: 213.394	Volume: 334.75
Hydrophobic surface: 576.248	Hydrophilic surface: 41.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00428680
ASINEX-ZINC04999702