MMsINC Database Search


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MMsINC code: MMs03424894

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O=C1N(CCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C20H25N5O2/c1-4-5-10-25-18(26)16-17(22(3)20(25)27)21-19-23(11-7-12-24(16)19)15-9-6-8-14(2)13-15/h6,8-9,13H,4-5,7,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5604 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.88568	SlogP: 3.23092	Reactive groups: 0

Topological Properties
Globularity: 0.0736652	Sterimol/B1: 2.57467	Sterimol/B2: 5.539	Sterimol/B3: 5.55269
Sterimol/B4: 5.63999	Sterimol/L: 19.015

Surface and Volume Properties
Accessible surface: 649.771	Positive charged surface: 492.872	Negative charged surface: 156.899	Volume: 363.25
Hydrophobic surface: 536.746	Hydrophilic surface: 113.025

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.