MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03087532

Type: Ionized
Formula: C₁₄H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC[NH+]1CCCCCC1)C

InChI:

InChI=1/C14H21N5O2/c1-17-12-11(13(20)16-14(17)21)19(10-15-12)9-8-18-6-4-2-3-5-7-18/h10H,2-9H2,1H3,(H,16,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4627 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -1.62374	SlogP: -0.092	Reactive groups: 0

Topological Properties
Globularity: 0.073	Sterimol/B1: 3.52531	Sterimol/B2: 3.78428	Sterimol/B3: 3.86617
Sterimol/B4: 4.87987	Sterimol/L: 16.0562

Surface and Volume Properties
Accessible surface: 514.59	Positive charged surface: 419.76	Negative charged surface: 94.8292	Volume: 285.125
Hydrophobic surface: 368.876	Hydrophilic surface: 145.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03087531
PUBCHEM-ZINC04019545