MMsINC Database Search


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MMsINC code: MMs00099617

Type: Ionized
Formula: C₁₅H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCC[NH+](C)C)C

InChI:

InChI=1/C15H26N6O2/c1-10(2)6-8-21-11-12(20(5)15(23)18-13(11)22)17-14(21)16-7-9-19(3)4/h10H,6-9H2,1-5H3,(H,16,17)(H,18,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4959 kcal/mol

Physical Properties
Molecular Weight: 323.421 g/mol	logS: -2.62544	SlogP: 0.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0770081	Sterimol/B1: 2.23326	Sterimol/B2: 2.99057	Sterimol/B3: 4.32828
Sterimol/B4: 10.3293	Sterimol/L: 14.9257

Surface and Volume Properties
Accessible surface: 614.804	Positive charged surface: 510.415	Negative charged surface: 104.388	Volume: 327.5
Hydrophobic surface: 369.321	Hydrophilic surface: 245.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00099616
ASINEX-ZINC00250809