MMsINC Database Search


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MMsINC code: MMs02023558

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CC)c1ccc(cc1)CC)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.427 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.49987	SlogP: 4.27449	Reactive groups: 0

Topological Properties
Globularity: 0.0842821	Sterimol/B1: 2.95993	Sterimol/B2: 4.4216	Sterimol/B3: 4.95538
Sterimol/B4: 5.97741	Sterimol/L: 16.4263

Surface and Volume Properties
Accessible surface: 589.364	Positive charged surface: 348.066	Negative charged surface: 237.985	Volume: 337.125
Hydrophobic surface: 476.714	Hydrophilic surface: 112.65

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.