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MMsINC code: MMs02846408

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C1N(c2c(cccc2)C1c1ccccc1)CCN1CCCCC1

InChI:

InChI=1/C21H24N2O/c24-21-20(17-9-3-1-4-10-17)18-11-5-6-12-19(18)23(21)16-15-22-13-7-2-8-14-22/h1,3-6,9-12,20H,2,7-8,13-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6727 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -3.95935	SlogP: 3.651	Reactive groups: 0

Topological Properties
Globularity: 0.0881637	Sterimol/B1: 2.25482	Sterimol/B2: 3.24574	Sterimol/B3: 4.72227
Sterimol/B4: 7.69253	Sterimol/L: 16.7524

Surface and Volume Properties
Accessible surface: 593.108	Positive charged surface: 393.401	Negative charged surface: 199.708	Volume: 333.125
Hydrophobic surface: 559.521	Hydrophilic surface: 33.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02846409
PUBCHEM-ZINC02006287