MMsINC Database Search


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MMsINC code: MMs02011294

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)NCCCc1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-15-19(17-12-6-7-13-18(17)23(15)2)20(24)21(25)22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9252 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.3908	SlogP: 3.77759	Reactive groups: 0

Topological Properties
Globularity: 0.0262903	Sterimol/B1: 2.08056	Sterimol/B2: 3.45965	Sterimol/B3: 3.71098
Sterimol/B4: 8.55225	Sterimol/L: 19.1838

Surface and Volume Properties
Accessible surface: 636.636	Positive charged surface: 386.888	Negative charged surface: 245.813	Volume: 342.25
Hydrophobic surface: 561.776	Hydrophilic surface: 74.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.