MMsINC Database Search


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MMsINC code: MMs01883157

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(CN1CCN(CC1)c1ncccc1)c1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C20H22N4O/c1-15-5-6-18-16(12-15)17(13-22-18)19(25)14-23-8-10-24(11-9-23)20-4-2-3-7-21-20/h2-7,12-13,22H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.981 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.27521	SlogP: 2.87622	Reactive groups: 0

Topological Properties
Globularity: 0.0331248	Sterimol/B1: 2.02574	Sterimol/B2: 3.00427	Sterimol/B3: 3.95272
Sterimol/B4: 7.85291	Sterimol/L: 18.7569

Surface and Volume Properties
Accessible surface: 606.637	Positive charged surface: 417.181	Negative charged surface: 183.548	Volume: 333.875
Hydrophobic surface: 516.961	Hydrophilic surface: 89.676

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: no related molecules available.