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MMsINC code: MMs02561784

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN(CC)C3CCCCC3)C2=O)cc1

InChI:

InChI=1/C20H28N2O2/c1-4-22(15-8-6-5-7-9-15)13-18-14(2)21-19-11-10-16(24-3)12-17(19)20(18)23/h10-12,15H,4-9,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9264 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.97003	SlogP: 4.232	Reactive groups: 1

Topological Properties
Globularity: 0.0831931	Sterimol/B1: 1.97242	Sterimol/B2: 3.77626	Sterimol/B3: 6.20933
Sterimol/B4: 6.30683	Sterimol/L: 17.2428

Surface and Volume Properties
Accessible surface: 589.015	Positive charged surface: 431.45	Negative charged surface: 157.565	Volume: 338.375
Hydrophobic surface: 505.963	Hydrophilic surface: 83.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02561785
OTAVA-ZINC01772920