MMsINC Database Search


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MMsINC code: MMs03364448

Type: Neutral
Formula: C₁₅H₂₆N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCCCC)NCC)C

InChI:

InChI=1/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h5-10H2,1-4H3,(H,16,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.2833 kcal/mol

Physical Properties
Molecular Weight: 308.406 g/mol	logS: -3.46399	SlogP: 2.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0649671	Sterimol/B1: 2.5421	Sterimol/B2: 4.39183	Sterimol/B3: 5.012
Sterimol/B4: 8.68697	Sterimol/L: 16.2873

Surface and Volume Properties
Accessible surface: 598.138	Positive charged surface: 494.689	Negative charged surface: 103.449	Volume: 311.125
Hydrophobic surface: 444.4	Hydrophilic surface: 153.738

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.