MMsINC Database Search


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MMsINC code: MMs03363925

Type: Neutral
Formula: C₁₆H₂₈N₅O₂+

SMILES:

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

InChI:

InChI=1/C16H27N5O2/c1-5-7-8-9-10-17-15-18-13-12(21(15)11-6-2)14(22)20(4)16(23)19(13)3/h5-11H2,1-4H3,(H,17,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.5272 kcal/mol

Physical Properties
Molecular Weight: 322.433 g/mol	logS: -3.66576	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0239403	Sterimol/B1: 2.68642	Sterimol/B2: 2.88434	Sterimol/B3: 5.49383
Sterimol/B4: 6.68692	Sterimol/L: 18.9081

Surface and Volume Properties
Accessible surface: 621.428	Positive charged surface: 512.327	Negative charged surface: 109.102	Volume: 329.375
Hydrophobic surface: 468.344	Hydrophilic surface: 153.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.