MMsINC Database Search


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MMsINC code: MMs00126340

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)N1CCCCC1)C

InChI:

InChI=1/C17H27N5O2/c1-12(2)8-11-22-13-14(19(3)17(24)20(4)15(13)23)18-16(22)21-9-6-5-7-10-21/h12H,5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7483 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -3.53105	SlogP: 2.8277	Reactive groups: 0

Topological Properties
Globularity: 0.117837	Sterimol/B1: 2.38483	Sterimol/B2: 2.42049	Sterimol/B3: 4.81613
Sterimol/B4: 9.75503	Sterimol/L: 14.162

Surface and Volume Properties
Accessible surface: 588.438	Positive charged surface: 477.04	Negative charged surface: 111.397	Volume: 330.375
Hydrophobic surface: 460.458	Hydrophilic surface: 127.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.