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MMsINC code: MMs01040831

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)CC=1CCN(CC=1)C)CC(=O)NCCCOC

InChI:

InChI=1/C21H28N4O3/c1-24-11-8-16(9-12-24)14-19-17-6-3-4-7-18(17)21(27)25(23-19)15-20(26)22-10-5-13-28-2/h3-4,6-8H,5,9-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8614 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -2.92842	SlogP: 1.6512	Reactive groups: 0

Topological Properties
Globularity: 0.0741298	Sterimol/B1: 2.08639	Sterimol/B2: 3.73081	Sterimol/B3: 3.91196
Sterimol/B4: 12.6229	Sterimol/L: 18.4519

Surface and Volume Properties
Accessible surface: 699.997	Positive charged surface: 554.405	Negative charged surface: 145.593	Volume: 382.625
Hydrophobic surface: 583.35	Hydrophilic surface: 116.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01040832
CHEMDIV-ZINC06817325