MMsINC Database Search


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MMsINC code: MMs00984341

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-17(19-12-6-3-7-13-19)22-21(24)20(23-14-8-9-15-23)16-18-10-4-2-5-11-18/h2-15,17,20H,16H2,1H3,(H,22,24)/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8767 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.81916	SlogP: 4.34027	Reactive groups: 0

Topological Properties
Globularity: 0.13657	Sterimol/B1: 2.21079	Sterimol/B2: 4.54976	Sterimol/B3: 5.57546
Sterimol/B4: 6.32746	Sterimol/L: 16.4706

Surface and Volume Properties
Accessible surface: 588.766	Positive charged surface: 340.986	Negative charged surface: 247.78	Volume: 334.875
Hydrophobic surface: 534.825	Hydrophilic surface: 53.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.