MMsINC Database Search


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MMsINC code: MMs00969605

Type: Neutral
Formula: C₁₆H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)CN1CCC(CC1)C)C

InChI:

InChI=1/C16H25N5O2/c1-5-21-12(10-20-8-6-11(2)7-9-20)17-14-13(21)15(22)19(4)16(23)18(14)3/h11H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.52343 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -1.98818	SlogP: 2.3095	Reactive groups: 0

Topological Properties
Globularity: 0.114288	Sterimol/B1: 2.47146	Sterimol/B2: 3.35069	Sterimol/B3: 4.47524
Sterimol/B4: 8.76255	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 568.822	Positive charged surface: 465.7	Negative charged surface: 103.121	Volume: 314.5
Hydrophobic surface: 442.2	Hydrophilic surface: 126.622

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

MMs00969606
CHEMDIV-ZINC04929969