MMsINC Database Search


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MMsINC code: MMs00584021

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C1N(C2CCCc3c2n(C1)c1c3cc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C22H22N2O/c1-15-10-11-19-18(12-15)17-8-5-9-20-22(17)24(19)14-21(25)23(20)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8368 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.73992	SlogP: 4.99779	Reactive groups: 0

Topological Properties
Globularity: 0.0740731	Sterimol/B1: 3.21387	Sterimol/B2: 4.36453	Sterimol/B3: 4.4592
Sterimol/B4: 5.54134	Sterimol/L: 16.7457

Surface and Volume Properties
Accessible surface: 570.006	Positive charged surface: 366.228	Negative charged surface: 198.728	Volume: 332.875
Hydrophobic surface: 530.65	Hydrophilic surface: 39.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.