MMsINC Database Search


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MMsINC code: MMs00266451

Type: Neutral
Formula: C₁₈H₂₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCCC)N1CCCCCC1)C

InChI:

InChI=1/C18H29N5O2/c1-3-4-5-10-13-23-14-15(21(2)18(25)20-16(14)24)19-17(23)22-11-8-6-7-9-12-22/h3-13H2,1-2H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3399 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -4.35403	SlogP: 3.4098	Reactive groups: 0

Topological Properties
Globularity: 0.117276	Sterimol/B1: 2.53628	Sterimol/B2: 4.96378	Sterimol/B3: 5.45614
Sterimol/B4: 7.99052	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 619.66	Positive charged surface: 485.862	Negative charged surface: 133.798	Volume: 344.75
Hydrophobic surface: 456.683	Hydrophilic surface: 162.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.