MMsINC Database Search


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MMsINC code: MMs00330400

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)CN1CCCCC1CC)C

InChI:

InChI=1/C17H27N5O2/c1-5-12-9-7-8-10-21(12)11-13-18-15-14(22(13)6-2)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07931 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -2.00194	SlogP: 2.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0942257	Sterimol/B1: 3.0895	Sterimol/B2: 4.1781	Sterimol/B3: 4.27541
Sterimol/B4: 6.62147	Sterimol/L: 15.1388

Surface and Volume Properties
Accessible surface: 584.017	Positive charged surface: 469.844	Negative charged surface: 114.174	Volume: 331.75
Hydrophobic surface: 458.8	Hydrophilic surface: 125.217

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

MMs00330401
ASINEX-ZINC04385774