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MMsINC code: MMs03427442

Type: Ionized
Formula: C₁₄H₂₄N₅O+

SMILES:

O=C1N=CNc2n(cnc12)C(CCC[NH+](CC)CC)C

InChI:

InChI=1/C14H23N5O/c1-4-18(5-2)8-6-7-11(3)19-10-17-12-13(19)15-9-16-14(12)20/h9-11H,4-8H2,1-3H3,(H,15,16,20)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3956 kcal/mol

Physical Properties
Molecular Weight: 278.38 g/mol	logS: -2.30881	SlogP: 0.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0864486	Sterimol/B1: 2.29706	Sterimol/B2: 3.49776	Sterimol/B3: 3.6003
Sterimol/B4: 7.27471	Sterimol/L: 15.8632

Surface and Volume Properties
Accessible surface: 554.952	Positive charged surface: 407.223	Negative charged surface: 147.729	Volume: 287.5
Hydrophobic surface: 332.437	Hydrophilic surface: 222.515

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

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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Parent related molecule:

MMs03427441
PUBCHEM-ZINC05883496