MMsINC Database Search


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MMsINC code: MMs00656101

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NC(C)C)c1ccccc1NC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-4-16(15-10-6-5-7-11-15)19(23)22-18-13-9-8-12-17(18)20(24)21-14(2)3/h5-14,16H,4H2,1-3H3,(H,21,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0306 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.93388	SlogP: 3.9571	Reactive groups: 0

Topological Properties
Globularity: 0.142195	Sterimol/B1: 2.39841	Sterimol/B2: 3.74538	Sterimol/B3: 7.12445
Sterimol/B4: 7.39838	Sterimol/L: 15.3481

Surface and Volume Properties
Accessible surface: 620.114	Positive charged surface: 390.237	Negative charged surface: 229.877	Volume: 336.375
Hydrophobic surface: 512.023	Hydrophilic surface: 108.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.