MMsINC Database Search


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MMsINC code: MMs01176076

Type: Ionized
Formula: C₁₈H₂₉N₅+2

SMILES:

[NH2+](Cc1nc([nH]c1)-c1ccccc1)CCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C18H27N5/c1-22-10-12-23(13-11-22)9-5-8-19-14-17-15-20-18(21-17)16-6-3-2-4-7-16/h2-4,6-7,15,19H,5,8-14H2,1H3,(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7119 kcal/mol

Physical Properties
Molecular Weight: 315.465 g/mol	logS: -2.66579	SlogP: -0.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0408351	Sterimol/B1: 3.26966	Sterimol/B2: 4.24522	Sterimol/B3: 4.24686
Sterimol/B4: 7.37656	Sterimol/L: 18.2954

Surface and Volume Properties
Accessible surface: 638.79	Positive charged surface: 517.153	Negative charged surface: 121.638	Volume: 339
Hydrophobic surface: 539.787	Hydrophilic surface: 99.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs01176074
COMGENEX-ZINC06662965