MMsINC Database Search


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MMsINC code: MMs03304155

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1cccnc1)CN(C)C

InChI:

InChI=1/C20H22N4O/c1-23(2)13-18(25)24-11-9-16-15-7-3-4-8-17(15)22-19(16)20(24)14-6-5-10-21-12-14/h3-8,10,12,20,22H,9,11,13H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1499 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.45936	SlogP: 2.69407	Reactive groups: 0

Topological Properties
Globularity: 0.153829	Sterimol/B1: 2.15787	Sterimol/B2: 3.36293	Sterimol/B3: 5.32077
Sterimol/B4: 8.96028	Sterimol/L: 15.9314

Surface and Volume Properties
Accessible surface: 585.469	Positive charged surface: 434.469	Negative charged surface: 145.892	Volume: 331.75
Hydrophobic surface: 523.291	Hydrophilic surface: 62.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.