MMsINC Database Search


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MMsINC code: MMs00335089

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CC)CC)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-4-23(5-2)21(25)20(24)18-16-13-9-10-14-17(16)22(3)19(18)15-11-7-6-8-12-15/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7152 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.98988	SlogP: 4.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0838472	Sterimol/B1: 3.65313	Sterimol/B2: 3.88429	Sterimol/B3: 5.11516
Sterimol/B4: 6.97586	Sterimol/L: 14.6625

Surface and Volume Properties
Accessible surface: 560.591	Positive charged surface: 339.957	Negative charged surface: 217	Volume: 337.5
Hydrophobic surface: 475.075	Hydrophilic surface: 85.516

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: no related molecules available.