MMsINC Database Search


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MMsINC code: MMs02378261

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C1N2N(c3c(cccc3)C(=C2)c2ccccc2)C(=O)C1CCCC

InChI:

InChI=1/C21H20N2O2/c1-2-3-11-17-20(24)22-14-18(15-9-5-4-6-10-15)16-12-7-8-13-19(16)23(22)21(17)25/h4-10,12-14,17H,2-3,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7041 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.61013	SlogP: 3.80329	Reactive groups: 0

Topological Properties
Globularity: 0.0578172	Sterimol/B1: 3.08021	Sterimol/B2: 3.26291	Sterimol/B3: 4.07724
Sterimol/B4: 8.18865	Sterimol/L: 16.7394

Surface and Volume Properties
Accessible surface: 588.568	Positive charged surface: 355.373	Negative charged surface: 233.196	Volume: 328.375
Hydrophobic surface: 500.909	Hydrophilic surface: 87.659

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

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Ions/Tautomers related molecules: no related molecules available.