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MMsINC code: MMs01567150

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2ncn(c12)CCCC)Cc1ccccc1

InChI:

InChI=1/C18H21N5O3/c1-2-3-9-21-12-20-16-15(21)17(25)23(11-14(19)24)18(26)22(16)10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.226 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.77899	SlogP: 2.2837	Reactive groups: 0

Topological Properties
Globularity: 0.159794	Sterimol/B1: 2.27299	Sterimol/B2: 4.33073	Sterimol/B3: 5.85626
Sterimol/B4: 9.26622	Sterimol/L: 14.8919

Surface and Volume Properties
Accessible surface: 611.997	Positive charged surface: 420.509	Negative charged surface: 191.488	Volume: 335.75
Hydrophobic surface: 417.866	Hydrophilic surface: 194.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01567151
ENAMINE-ZINC04936259