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MMsINC code: MMs01686369

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C21H22N4O/c26-21(20-18-10-4-5-11-19(18)22-23-20)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.741 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.18111	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0202642	Sterimol/B1: 2.80402	Sterimol/B2: 3.11965	Sterimol/B3: 3.7572
Sterimol/B4: 7.33529	Sterimol/L: 20.1092

Surface and Volume Properties
Accessible surface: 631.302	Positive charged surface: 406.713	Negative charged surface: 218.606	Volume: 347.75
Hydrophobic surface: 534.792	Hydrophilic surface: 96.51

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

MMs01686370
ENAMINE-ZINC06610427