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MMsINC code: MMs00094706

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(n1c2c(c3c1cccc3)cccc2)CN1CCC(CC1)C

InChI:

InChI=1/C20H22N2O/c1-15-10-12-21(13-11-15)14-20(23)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3215 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.97004	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0307379	Sterimol/B1: 3.11865	Sterimol/B2: 3.29037	Sterimol/B3: 5.19735
Sterimol/B4: 6.59345	Sterimol/L: 15.8636

Surface and Volume Properties
Accessible surface: 555.154	Positive charged surface: 350.679	Negative charged surface: 193.996	Volume: 312.625
Hydrophobic surface: 511.739	Hydrophilic surface: 43.415

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00094707
ASINEX-ZINC00228006