MMsINC Database Search


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MMsINC code: MMs00875565

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

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

InChI:

InChI=1/C17H27N5O2/c1-4-5-11-22-13(12-21-9-7-6-8-10-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3854 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -2.18995	SlogP: 2.8437	Reactive groups: 0

Topological Properties
Globularity: 0.119915	Sterimol/B1: 2.46887	Sterimol/B2: 3.04561	Sterimol/B3: 4.45857
Sterimol/B4: 11.253	Sterimol/L: 14.6759

Surface and Volume Properties
Accessible surface: 603.128	Positive charged surface: 498.704	Negative charged surface: 104.424	Volume: 332.625
Hydrophobic surface: 495.911	Hydrophilic surface: 107.217

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

MMs00875566
CHEMDIV-ZINC02437832