MMsINC Database Search


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MMsINC code: MMs00868783

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCCC)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O/c1-3-4-5-10-19-21-18-9-7-6-8-17(18)20(23)22(19)16-13-11-15(2)12-14-16/h6-9,11-14H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4262 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -6.13803	SlogP: 5.26572	Reactive groups: 0

Topological Properties
Globularity: 0.0792964	Sterimol/B1: 2.55036	Sterimol/B2: 3.60126	Sterimol/B3: 3.64662
Sterimol/B4: 11.3548	Sterimol/L: 14.5511

Surface and Volume Properties
Accessible surface: 595.921	Positive charged surface: 392.426	Negative charged surface: 203.495	Volume: 320.625
Hydrophobic surface: 534.454	Hydrophilic surface: 61.467

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.