MMsINC Database Search


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MMsINC code: MMs01778871

Type: Neutral
Formula: C₁₈H₂₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCCC)N1CC(CCC1)C)C

InChI:

InChI=1/C18H29N5O2/c1-4-5-6-7-11-23-14-15(21(3)18(25)20-16(14)24)19-17(23)22-10-8-9-13(2)12-22/h13H,4-12H2,1-3H3,(H,20,24,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8603 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -4.35403	SlogP: 3.2657	Reactive groups: 0

Topological Properties
Globularity: 0.114787	Sterimol/B1: 3.30523	Sterimol/B2: 4.74884	Sterimol/B3: 5.59763
Sterimol/B4: 8.25087	Sterimol/L: 15.2459

Surface and Volume Properties
Accessible surface: 639.457	Positive charged surface: 502.271	Negative charged surface: 137.186	Volume: 350
Hydrophobic surface: 461.317	Hydrophilic surface: 178.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.