MMsINC Database Search


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MMsINC code: MMs00709120

Type: Neutral
Formula: C₁₈H₂₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)CN1CCCCC1)C

InChI:

InChI=1/C18H29N5O2/c1-13(2)8-11-23-14(12-22-9-6-5-7-10-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.90398 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -2.70517	SlogP: 3.0897	Reactive groups: 0

Topological Properties
Globularity: 0.12182	Sterimol/B1: 3.43665	Sterimol/B2: 3.44423	Sterimol/B3: 4.01198
Sterimol/B4: 10.1691	Sterimol/L: 14.7489

Surface and Volume Properties
Accessible surface: 616.134	Positive charged surface: 498.855	Negative charged surface: 117.28	Volume: 349.625
Hydrophobic surface: 492.941	Hydrophilic surface: 123.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00709121
CHEMBRIDGE-ZINC02438718