MMsINC Database Search


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MMsINC code: MMs02327116

Type: Neutral
Formula: C₁₄H₂₄N₅O₂+

SMILES:

O=C1N(CC)C(=O)N(c2nc[nH]c12)CC[N+](CCC)(C)C

InChI:

InChI=1/C14H23N5O2/c1-5-8-19(3,4)9-7-18-12-11(15-10-16-12)13(20)17(6-2)14(18)21/h10H,5-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5126 kcal/mol

Physical Properties
Molecular Weight: 294.379 g/mol	logS: -1.41802	SlogP: 1.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0830861	Sterimol/B1: 2.15504	Sterimol/B2: 4.29217	Sterimol/B3: 4.85115
Sterimol/B4: 6.62453	Sterimol/L: 15.3391

Surface and Volume Properties
Accessible surface: 533.78	Positive charged surface: 427.394	Negative charged surface: 106.386	Volume: 289.125
Hydrophobic surface: 345.699	Hydrophilic surface: 188.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.