MMsINC Database Search


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MMsINC code: MMs00270697

Type: Neutral
Formula: C₁₆H₂₅N₅O₃

SMILES:

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

InChI:

InChI=1/C16H25N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h22H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.61983 kcal/mol

Physical Properties
Molecular Weight: 335.408 g/mol	logS: -1.14498	SlogP: 1.426	Reactive groups: 0

Topological Properties
Globularity: 0.11266	Sterimol/B1: 1.969	Sterimol/B2: 3.61455	Sterimol/B3: 3.76082
Sterimol/B4: 9.8631	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 578.324	Positive charged surface: 480.279	Negative charged surface: 98.0451	Volume: 321.5
Hydrophobic surface: 439.595	Hydrophilic surface: 138.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00270698
ASINEX-ZINC02386100