MMsINC Database Search


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MMsINC code: MMs00407980

Type: Ionized
Formula: C₁₅H₂₃N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C15H22N6O3/c1-17-6-8-20(9-7-17)11(22)4-5-21-10-16-13-12(21)14(23)19(3)15(24)18(13)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)=1.55541 kcal/mol

Physical Properties
Molecular Weight: 335.388 g/mol	logS: -0.65917	SlogP: -1.4617	Reactive groups: 0

Topological Properties
Globularity: 0.0774703	Sterimol/B1: 2.43953	Sterimol/B2: 4.1301	Sterimol/B3: 5.4401
Sterimol/B4: 5.9863	Sterimol/L: 17.0856

Surface and Volume Properties
Accessible surface: 585.89	Positive charged surface: 503.291	Negative charged surface: 82.5989	Volume: 317
Hydrophobic surface: 415.303	Hydrophilic surface: 170.587

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

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Parent related molecule:

MMs00407979
ASINEX-ZINC04943424