MMsINC Database Search


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MMsINC code: MMs00334332

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNCc1ccncc1

InChI:

InChI=1/C21H22N2O2/c1-24-20-9-5-8-19(15-23-14-17-10-12-22-13-11-17)21(20)25-16-18-6-3-2-4-7-18/h2-13,23H,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1449 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.5038	SlogP: 4.7582	Reactive groups: 0

Topological Properties
Globularity: 0.160492	Sterimol/B1: 2.19129	Sterimol/B2: 5.01622	Sterimol/B3: 5.47483
Sterimol/B4: 8.57137	Sterimol/L: 14.4925

Surface and Volume Properties
Accessible surface: 618.085	Positive charged surface: 432.628	Negative charged surface: 185.457	Volume: 340.625
Hydrophobic surface: 568.276	Hydrophilic surface: 49.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00334333
ASINEX-ZINC04413565