MMsINC Database Search


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MMsINC code: MMs00589151

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(CCC)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-3-9-15(2)22-21(24)18-14-20(16-10-5-4-6-11-16)23-19-13-8-7-12-17(18)19/h4-8,10-15H,3,9H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0421 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.88614	SlogP: 4.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0796157	Sterimol/B1: 2.51407	Sterimol/B2: 4.65153	Sterimol/B3: 5.61413
Sterimol/B4: 9.26485	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 607.007	Positive charged surface: 359.95	Negative charged surface: 235.002	Volume: 331.5
Hydrophobic surface: 519.461	Hydrophilic surface: 87.546

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.