MMsINC Database Search


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MMsINC code: MMs00266615

Type: Neutral
Formula: C₁₆H₂₅N₅O₃

SMILES:

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

InChI:

InChI=1/C16H25N5O3/c1-18-14-13(15(22)19(2)16(18)23)21(9-10-24-3)12(17-14)11-20-7-5-4-6-8-20/h4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.436245 kcal/mol

Physical Properties
Molecular Weight: 335.408 g/mol	logS: -1.28839	SlogP: 1.69	Reactive groups: 0

Topological Properties
Globularity: 0.119711	Sterimol/B1: 1.969	Sterimol/B2: 3.54533	Sterimol/B3: 3.99102
Sterimol/B4: 10.1455	Sterimol/L: 14.6741

Surface and Volume Properties
Accessible surface: 580.079	Positive charged surface: 495.218	Negative charged surface: 84.8615	Volume: 322
Hydrophobic surface: 484.211	Hydrophilic surface: 95.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00266616
ASINEX-ZINC02263422