MMsINC Database Search


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MMsINC code: MMs02818108

Type: Ionized
Formula: C₂₆H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCn1c2c(cccc2)c(C(=O)c2c3c(cccc3)c(N)cc2)c1C

InChI:

InChI=1/C26H27N3O2/c1-18-25(26(30)21-10-11-23(27)20-7-3-2-6-19(20)21)22-8-4-5-9-24(22)29(18)13-12-28-14-16-31-17-15-28/h2-11H,12-17,27H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.877 kcal/mol

Physical Properties
Molecular Weight: 414.529 g/mol	logS: -5.71873	SlogP: 3.09762	Reactive groups: 0

Topological Properties
Globularity: 0.0940005	Sterimol/B1: 2.28812	Sterimol/B2: 3.88951	Sterimol/B3: 5.65173
Sterimol/B4: 8.06288	Sterimol/L: 18.7079

Surface and Volume Properties
Accessible surface: 688.414	Positive charged surface: 463.301	Negative charged surface: 216.261	Volume: 418.25
Hydrophobic surface: 570.813	Hydrophilic surface: 117.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02818107
PUBCHEM-ZINC01657842