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MMsINC code: MMs01675835

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C21H22N4O/c26-21(18-8-9-19-20(15-18)23-16-22-19)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2,(H,22,23)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2823 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.16517	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0475658	Sterimol/B1: 2.8157	Sterimol/B2: 3.99249	Sterimol/B3: 4.40986
Sterimol/B4: 4.46294	Sterimol/L: 20.0466

Surface and Volume Properties
Accessible surface: 632.298	Positive charged surface: 429.034	Negative charged surface: 203.264	Volume: 342.75
Hydrophobic surface: 531.082	Hydrophilic surface: 101.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01675836
ENAMINE-ZINC06566869