MMsINC Database Search


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MMsINC code: MMs00191320

Type: Ionized
Formula: C₁₄H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCN1CC[NH+](CC1)C)C

InChI:

InChI=1/C14H22N6O2/c1-16-4-6-19(7-5-16)8-9-20-10-15-12-11(20)13(21)18(3)14(22)17(12)2/h10H,4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9614 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -0.60856	SlogP: -1.3784	Reactive groups: 0

Topological Properties
Globularity: 0.050572	Sterimol/B1: 3.1118	Sterimol/B2: 3.2968	Sterimol/B3: 3.49764
Sterimol/B4: 6.56273	Sterimol/L: 16.7635

Surface and Volume Properties
Accessible surface: 553.214	Positive charged surface: 495.231	Negative charged surface: 57.9832	Volume: 294.125
Hydrophobic surface: 415.495	Hydrophilic surface: 137.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00191319
ASINEX-ZINC00848841