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COMGENEX-ZINC06689580

MMsINC code: MMs01184719

Type: Tautomer
Formula: C₂₁H₃₃N₅O₃+2

SMILES:

O1CC[NH+](CC1)CCN(Cc1[nH+]ccn1Cc1cc(OC)ccc1)C(=O)NCC

InChI:

InChI=1/C21H31N5O3/c1-3-22-21(27)26(10-9-24-11-13-29-14-12-24)17-20-23-7-8-25(20)16-18-5-4-6-19(15-18)28-2/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -1.88237	SlogP: 0.3385	Reactive groups: 0

Topological Properties
Globularity: 0.136297	Sterimol/B1: 2.56356	Sterimol/B2: 4.11622	Sterimol/B3: 5.1866
Sterimol/B4: 10.2096	Sterimol/L: 18.1332

Surface and Volume Properties
Accessible surface: 708.276	Positive charged surface: 591.226	Negative charged surface: 117.05	Volume: 412.875
Hydrophobic surface: 555.46	Hydrophilic surface: 152.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs01184718
COMGENEX-ZINC06689580