MMsINC Database Search


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MMsINC code: MMs00654677

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCCC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C21H24N2O2/c1-2-19(16-8-4-3-5-9-16)20(24)22-18-12-10-17(11-13-18)21(25)23-14-6-7-15-23/h3-5,8-13,19H,2,6-7,14-15H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.458 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.72585	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0349167	Sterimol/B1: 2.33939	Sterimol/B2: 3.65115	Sterimol/B3: 3.79482
Sterimol/B4: 7.0522	Sterimol/L: 18.6011

Surface and Volume Properties
Accessible surface: 627.255	Positive charged surface: 414.089	Negative charged surface: 213.166	Volume: 341.5
Hydrophobic surface: 541.316	Hydrophilic surface: 85.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.