MMsINC Database Search


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MMsINC code: MMs02287560

Type: Ionized
Formula: C₁₆H₂₆N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC[NH+](C)C1CCCCC1)C

InChI:

InChI=1/C16H25N5O2/c1-18(12-7-5-4-6-8-12)9-10-21-11-17-14-13(21)15(22)20(3)16(23)19(14)2/h11-12H,4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.93983 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -2.03297	SlogP: 0.6387	Reactive groups: 0

Topological Properties
Globularity: 0.0969853	Sterimol/B1: 2.92742	Sterimol/B2: 4.0039	Sterimol/B3: 5.11862
Sterimol/B4: 6.10204	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 568.663	Positive charged surface: 492.752	Negative charged surface: 75.9117	Volume: 321
Hydrophobic surface: 463.854	Hydrophilic surface: 104.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02287559
NCID-ZINC01646940