MMsINC Database Search


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MMsINC code: MMs00984319

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-17-9-11-19(12-10-17)16-22-21(24)20(23-13-5-6-14-23)15-18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6758 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.96587	SlogP: 4.25859	Reactive groups: 0

Topological Properties
Globularity: 0.0924013	Sterimol/B1: 2.46368	Sterimol/B2: 4.66216	Sterimol/B3: 4.89766
Sterimol/B4: 5.29049	Sterimol/L: 17.8104

Surface and Volume Properties
Accessible surface: 610.124	Positive charged surface: 364.667	Negative charged surface: 245.457	Volume: 336.375
Hydrophobic surface: 557.702	Hydrophilic surface: 52.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.