MMsINC Database Search


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MMsINC code: MMs03402944

Type: Neutral
Formula: C₁₅H₂₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)NCCCCCC)C

InChI:

InChI=1/C15H23N5O3/c1-4-5-6-7-8-16-11(21)9-20-10-17-13-12(20)14(22)19(3)15(23)18(13)2/h10H,4-9H2,1-3H3,(H,16,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3893 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -2.91115	SlogP: 0.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0387589	Sterimol/B1: 3.58269	Sterimol/B2: 3.84574	Sterimol/B3: 4.68393
Sterimol/B4: 5.54282	Sterimol/L: 19.6437

Surface and Volume Properties
Accessible surface: 605.852	Positive charged surface: 506.163	Negative charged surface: 99.689	Volume: 312.5
Hydrophobic surface: 418.804	Hydrophilic surface: 187.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.