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MMsINC code: MMs00235479

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C(C)c1cc(NC(=O)N2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C21H22N4O2/c1-14(26)16-5-4-6-17(13-16)22-21(27)25-11-9-15(10-12-25)20-23-18-7-2-3-8-19(18)24-20/h2-8,13,15H,9-12H2,1H3,(H,22,27)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8524 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.1423	SlogP: 4.177	Reactive groups: 0

Topological Properties
Globularity: 0.0449026	Sterimol/B1: 2.73076	Sterimol/B2: 3.79265	Sterimol/B3: 4.18824
Sterimol/B4: 6.02949	Sterimol/L: 21.1132

Surface and Volume Properties
Accessible surface: 636.591	Positive charged surface: 399.215	Negative charged surface: 237.376	Volume: 349.875
Hydrophobic surface: 523.751	Hydrophilic surface: 112.84

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: no related molecules available.