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MMsINC code: MMs00330995

Type: Neutral
Formula: C₂₁H₂₆N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)C)CN1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H26N6O3/c1-15(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)14-26-10-8-25(9-11-26)13-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3,(H,23,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6015 kcal/mol

Physical Properties
Molecular Weight: 410.478 g/mol	logS: -2.65093	SlogP: 1.8887	Reactive groups: 1

Topological Properties
Globularity: 0.186797	Sterimol/B1: 2.08694	Sterimol/B2: 2.835	Sterimol/B3: 6.86632
Sterimol/B4: 9.06555	Sterimol/L: 16.8937

Surface and Volume Properties
Accessible surface: 678.89	Positive charged surface: 475.662	Negative charged surface: 203.228	Volume: 385.5
Hydrophobic surface: 505.492	Hydrophilic surface: 173.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00330996
ASINEX-ZINC04386342