MMsINC Database Search


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MMsINC code: MMs00584633

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2O2/c1-3-15-5-9-18(10-6-15)22-21(25)17-13-20(24)23(14-17)19-11-7-16(4-2)8-12-19/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4644 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.24293	SlogP: 3.80294	Reactive groups: 0

Topological Properties
Globularity: 0.031995	Sterimol/B1: 2.16479	Sterimol/B2: 2.4578	Sterimol/B3: 5.02531
Sterimol/B4: 5.96968	Sterimol/L: 21.0177

Surface and Volume Properties
Accessible surface: 635.752	Positive charged surface: 410.745	Negative charged surface: 225.008	Volume: 345.375
Hydrophobic surface: 516.78	Hydrophilic surface: 118.972

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.