MMsINC Database Search


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MMsINC code: MMs01427437

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-17(18-8-4-2-5-9-18)16-20(24)22-12-14-23(15-13-22)21(25)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.607 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.86695	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0678584	Sterimol/B1: 2.45709	Sterimol/B2: 3.28785	Sterimol/B3: 4.58373
Sterimol/B4: 7.01759	Sterimol/L: 16.5258

Surface and Volume Properties
Accessible surface: 615.856	Positive charged surface: 393.376	Negative charged surface: 222.48	Volume: 341.375
Hydrophobic surface: 541.933	Hydrophilic surface: 73.923

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.