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MMsINC code: MMs02371597

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(CN1CCCCC1)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O/c24-19(15-23-13-7-2-8-14-23)20-17-11-5-6-12-18(17)22-21(20)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2996 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.02691	SlogP: 4.5035	Reactive groups: 0

Topological Properties
Globularity: 0.0602343	Sterimol/B1: 2.563	Sterimol/B2: 3.22096	Sterimol/B3: 3.24777
Sterimol/B4: 11.2326	Sterimol/L: 13.8787

Surface and Volume Properties
Accessible surface: 581.563	Positive charged surface: 370.604	Negative charged surface: 205.265	Volume: 326
Hydrophobic surface: 543.594	Hydrophilic surface: 37.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02371598
NCID-ZINC01850180