MMsINC Database Search


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MMsINC code: MMs01179983

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N(Cc1nccn1C)CCCc1ccccc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.516 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.44889	SlogP: 3.71587	Reactive groups: 0

Topological Properties
Globularity: 0.153182	Sterimol/B1: 2.54707	Sterimol/B2: 3.19716	Sterimol/B3: 5.31433
Sterimol/B4: 7.55574	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 586.759	Positive charged surface: 401.507	Negative charged surface: 185.252	Volume: 340.875
Hydrophobic surface: 525.635	Hydrophilic surface: 61.124

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.