MMsINC Database Search


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MMsINC code: MMs00968941

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-16-7-9-17(10-8-16)11-12-22-20(24)15-23-14-19(13-21(23)25)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1095 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.86767	SlogP: 2.66979	Reactive groups: 0

Topological Properties
Globularity: 0.0405044	Sterimol/B1: 3.16368	Sterimol/B2: 3.52998	Sterimol/B3: 4.25902
Sterimol/B4: 6.10424	Sterimol/L: 21.165

Surface and Volume Properties
Accessible surface: 647.724	Positive charged surface: 409.905	Negative charged surface: 237.819	Volume: 345.75
Hydrophobic surface: 561.677	Hydrophilic surface: 86.047

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.