MMsINC Database Search


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MMsINC code: MMs02821560

Type: Ionized
Formula: C₁₄H₂₁N₄O₂+

SMILES:

O(C(=O)c1cc2ncn(c2nc1)CC[NH+](CC)CC)C

InChI:

InChI=1/C14H20N4O2/c1-4-17(5-2)6-7-18-10-16-12-8-11(14(19)20-3)9-15-13(12)18/h8-10H,4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1509 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.58716	SlogP: 0.409	Reactive groups: 0

Topological Properties
Globularity: 0.0383974	Sterimol/B1: 2.40636	Sterimol/B2: 3.10016	Sterimol/B3: 3.70925
Sterimol/B4: 8.04596	Sterimol/L: 16.5374

Surface and Volume Properties
Accessible surface: 549.704	Positive charged surface: 437.486	Negative charged surface: 112.218	Volume: 280.5
Hydrophobic surface: 415.989	Hydrophilic surface: 133.715

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:

MMs02821559
PUBCHEM-ZINC01841001