MMsINC Database Search


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MMsINC code: MMs01164616

Type: Ionized
Formula: C₂₄H₃₆N₅O₂+

SMILES:

O=C(N(CCCC)CCC(=O)N(Cc1ccccc1)CC[NH+](C)C)c1ncc(nc1)C

InChI:

InChI=1/C24H35N5O2/c1-5-6-13-28(24(31)22-18-25-20(2)17-26-22)14-12-23(30)29(16-15-27(3)4)19-21-10-8-7-9-11-21/h7-11,17-18H,5-6,12-16,19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3096 kcal/mol

Physical Properties
Molecular Weight: 426.585 g/mol	logS: -2.00915	SlogP: 1.85712	Reactive groups: 0

Topological Properties
Globularity: 0.0486137	Sterimol/B1: 2.14263	Sterimol/B2: 3.20544	Sterimol/B3: 3.98565
Sterimol/B4: 11.1312	Sterimol/L: 19.5153

Surface and Volume Properties
Accessible surface: 794.196	Positive charged surface: 606.698	Negative charged surface: 187.499	Volume: 454.5
Hydrophobic surface: 635.955	Hydrophilic surface: 158.241

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

search links for this molecule:

Parent related molecule:

MMs01164615
COMGENEX-ZINC04874142