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MMsINC code: MMs01962556

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O(CCCN1CN(Cn2c3c(nc12)cccc3)CCc1ccccc1)C

InChI:

InChI=1/C21H26N4O/c1-26-15-7-13-24-16-23(14-12-18-8-3-2-4-9-18)17-25-20-11-6-5-10-19(20)22-21(24)25/h2-6,8-11H,7,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3625 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -3.85925	SlogP: 3.61887	Reactive groups: 0

Topological Properties
Globularity: 0.0331005	Sterimol/B1: 2.54677	Sterimol/B2: 3.21923	Sterimol/B3: 3.41109
Sterimol/B4: 10.3779	Sterimol/L: 19.2659

Surface and Volume Properties
Accessible surface: 662.353	Positive charged surface: 467.095	Negative charged surface: 195.258	Volume: 359.75
Hydrophobic surface: 615.607	Hydrophilic surface: 46.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.