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MMsINC code: MMs02141069

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(C)c1ccccc1C1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-24-21-9-5-3-7-19(21)16-10-12-23(13-11-16)15-17-14-22-20-8-4-2-6-18(17)20/h2-9,14,16,22H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0644 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -3.85292	SlogP: 4.8225	Reactive groups: 0

Topological Properties
Globularity: 0.136266	Sterimol/B1: 2.45413	Sterimol/B2: 3.27123	Sterimol/B3: 6.34557
Sterimol/B4: 6.43695	Sterimol/L: 15.4845

Surface and Volume Properties
Accessible surface: 589.637	Positive charged surface: 414.033	Negative charged surface: 172.171	Volume: 330.5
Hydrophobic surface: 529.861	Hydrophilic surface: 59.776

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

MMs02141070
MAYBRIDGE-ZINC00147864