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MMsINC code: MMs00768196

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C21H28N4O3/c1-17(26)23(2)18-6-8-20(9-7-18)28-16-19(27)15-24-11-13-25(14-12-24)21-5-3-4-10-22-21/h3-10,19,27H,11-16H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.881 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -2.15778	SlogP: 1.6262	Reactive groups: 0

Topological Properties
Globularity: 0.021639	Sterimol/B1: 2.53164	Sterimol/B2: 2.99291	Sterimol/B3: 4.57199
Sterimol/B4: 5.3301	Sterimol/L: 23.1755

Surface and Volume Properties
Accessible surface: 691.787	Positive charged surface: 508.082	Negative charged surface: 183.705	Volume: 378.625
Hydrophobic surface: 590.517	Hydrophilic surface: 101.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00768197
CHEMBRIDGE-ZINC04318434