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MMsINC code: MMs01948315

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1CCC2(NCCc3[nH]cnc23)CC1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6588 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.48405	SlogP: 3.15157	Reactive groups: 0

Topological Properties
Globularity: 0.124763	Sterimol/B1: 3.22589	Sterimol/B2: 3.9298	Sterimol/B3: 5.00269
Sterimol/B4: 6.31992	Sterimol/L: 15.9917

Surface and Volume Properties
Accessible surface: 579.673	Positive charged surface: 404.037	Negative charged surface: 166.208	Volume: 335.125
Hydrophobic surface: 493.312	Hydrophilic surface: 86.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01948316
IBS-ZINC05451563