MMsINC Database Search


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MMsINC code: MMs03467208

Type: Neutral
Formula: C₁₆H₂₈N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCC(C)C)NCCCOCC)C

InChI:

InChI=1/C16H27N5O3/c1-5-24-10-6-8-17-15-18-13-12(21(15)9-7-11(2)3)14(22)19-16(23)20(13)4/h11H,5-10H2,1-4H3,(H2,17,18,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.019 kcal/mol

Physical Properties
Molecular Weight: 338.432 g/mol	logS: -3.39917	SlogP: 1.7528	Reactive groups: 0

Topological Properties
Globularity: 0.0416481	Sterimol/B1: 3.01547	Sterimol/B2: 3.52548	Sterimol/B3: 5.9294
Sterimol/B4: 7.74773	Sterimol/L: 17.3632

Surface and Volume Properties
Accessible surface: 643.966	Positive charged surface: 515.368	Negative charged surface: 128.599	Volume: 336.75
Hydrophobic surface: 422.631	Hydrophilic surface: 221.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.