MMsINC Database Search


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MMsINC code: MMs00845688

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CC(CCC1)C)C

InChI:

InChI=1/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.93136 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -1.8765	SlogP: 2.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0917118	Sterimol/B1: 2.21939	Sterimol/B2: 3.43014	Sterimol/B3: 3.93453
Sterimol/B4: 10.0388	Sterimol/L: 15.8012

Surface and Volume Properties
Accessible surface: 598.287	Positive charged surface: 486.258	Negative charged surface: 112.029	Volume: 333.75
Hydrophobic surface: 469.184	Hydrophilic surface: 129.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00845689
CHEMDIV-ZINC00245668